8-[(6-chloropyridin-3-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase ID: 857931
• Molecular Formular: C15H19ClN2O2
• Molecular Mass: 294.77656
• Monoisotopic Mass: 294.11350554
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1cnc(Cl)cc1
• Canonical SMILES: O=C1CCC2(CCN1Cc1ccc(nc1)Cl)CCCO2
• InChI: InChI=1S/C15H19ClN2O2/c16-13-3-2-12(10-17-13)11-18-8-7-15(5-1-9-20-15)6-4-14(18)19/h2-3,10H,1,4-9,11H2
• InChIKey: VQLHHZZPBUTFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(6-chloropyridin-3-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC Traditional name: 8-[(6-chloropyridin-3-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• Synonyms: 8-[(6-chloro-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.377398
• LogD (pH = 7.4): 1.3774067
• Log P: 1.3774068
• Molar Refractivity: 78.4861 cm^3
• Polarizability: 30.241755 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.17
• LOG S: -2.35
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2