tert-Butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate oxalate(2:1)

Introduction

CAS No. :	1041026-71-4	MDL No. :	MFCD12404932
Formula :	C22H38N4O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PYRAMVPOMDHTNX-UHFFFAOYSA-N
M.W :	486.56	Pubchem ID :	50902214
Synonyms :		Chemical Name :	tert-Butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate oxalate(2:1)

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	7
Num. H-bond acceptors :	10.0
Num. H-bond donors :	4.0
Molar Refractivity :	137.14
TPSA :	157.74 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-12.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.57
Log Po/w (XLOGP3) :	-4.12
Log Po/w (WLOGP) :	-0.71
Log Po/w (MLOGP) :	0.11
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.13

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.2
Solubility :	773.0 mg/ml ; 1.59 mol/l
Class :	Highly soluble
Log S (Ali) :	1.41
Solubility :	12600.0 mg/ml ; 25.8 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	14.0 mg/ml ; 0.0287 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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