12',14'-dioxa-2',8'-diazaspiro[piperidine-4,7'-tetracyclo[7.7.0.0^{2,6}.0^{11,15}]hexadecane]-1'(9'),3',5',10',15'-pentaene hydrochloride|12',14'-Dioxa-2',8' lambda^{2}-diazaspiro[1 lambda ^{2}- pip...

General Information

Structure

Molecular Formula

C₁₆H₁₈ClN₃O₂

Molecular Mass

319.78602

Exact Mass

319.10875451

Charge

InChI

InChI=1S/C16H17N3O2.ClH/c1-2-15-16(3-5-17-6-4-16)18-11-8-13-14(21-10-20-13)9-12(11)19(15)7-1;/h1-2,7-9,17-18H,3-6,10H2;1H

InChIKey

DCGROZXCQCCEGA-UHFFFAOYSA-N

Canonic Smiles

N1CCC2(CC1)Nc1cc3OCOc3cc1n1c2ccc1.Cl

Isomeric Smiles

n12c(C3(Nc4c1cc1c(c4)OCO1)CCNCC3)ccc2.Cl

Calculated Properties

JChem

Acid pKa

17.104982

H Acceptors

H Donor

LogD (pH = 5.5)

-2.8471742

LogD (pH = 7.4)

-1.6268401

Log P

0.6646

Molar Refractivity

90.2492

Polarizability

31.178932

Polar Surface Area

47.45

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

12',14'-dioxa-2',8'-diazaspiro[piperidine-4,7'-tetracyclo[7.7.0.0^{2,6}.0^{11,15}]hexadecane]-1'(9'),3',5',10',15'-pentaene hydrochloride 12',14'-dioxa-2',8'-diazaspiro[piperidine-4,7'-tetracyclo[7.7.0.0?,?.0??,??]hexadecane]-1'(9'),3',5',10',15'-pentaene hydrochloride

Synonyms

12',14'-Dioxa-2',8' lambda^{2}-diazaspiro[1 lambda ^{2}- piperidine-4,7'- tetracyclo[7.7.0.0^{2,6}.0^12',14'-dioxa-2',8' lambda^{2}-diazaspiro[1 lambda^{2}- piperidine-4,7'- tetracyclo[7.7.0.0^{2,6}.0^{11,15}]hexadecane]- 1'(9'),3',5',10',15'-pentaene hydrochloride

IUPAC name

Names and Identifiers

Registration numbers

MDL Number

MFCD16622820

PubChem CID

49757467

PubChem SID

162056513

Registration numbers

Properties

Safety Information