N-({8-[(3-chlorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide

• ChemBase ID: 355309
• Molecular Formular: C23H27ClN2O2
• Molecular Mass: 398.92568
• Monoisotopic Mass: 398.17610579
• SMILES: C(=O)(NCC1OC2(CCN(Cc3cc(Cl)ccc3)CC2)CC1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C23H27ClN2O2/c24-20-8-4-5-18(15-20)17-26-13-11-23(12-14-26)10-9-21(28-23)16-25-22(27)19-6-2-1-3-7-19/h1-8,15,21H,9-14,16-17H2,(H,25,27)
• InChIKey: SWGXITVDRBKALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[(3-chlorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• IUPAC Traditional name: N-({8-[(3-chlorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• Synonyms: N-{[8-(3-chlorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8704605
• LogD (pH = 7.4): 2.621827
• Log P: 3.7452438
• Molar Refractivity: 113.0459 cm^3
• Polarizability: 43.78902 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.02
• LOG S: -6.07
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5