tert-Butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate hydrochloride

Introduction

CAS No. :	1023301-84-9	MDL No. :	MFCD13185086
Formula :	C12H23ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HVLQURGQQISYSQ-UHFFFAOYSA-N
M.W :	262.78	Pubchem ID :	45489808
Synonyms :		Chemical Name :	tert-Butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate hydrochloride

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.51
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.947 mg/ml ; 0.00361 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	1.16 mg/ml ; 0.00442 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	2.07 mg/ml ; 0.00789 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.74

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

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