9-[(4-chlorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 528864
• Molecular Formular: C21H29ClN2O
• Molecular Mass: 360.92076
• Monoisotopic Mass: 360.19684124
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(Cl)cc1)CC2)C1CCCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H29ClN2O/c22-18-7-5-17(6-8-18)15-23-13-11-21(12-14-23)10-9-20(25)24(16-21)19-3-1-2-4-19/h5-8,19H,1-4,9-16H2
• InChIKey: ZVJNBHBWDGZJSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(4-chlorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(4-chlorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(4-chlorobenzyl)-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0928147
• LogD (pH = 7.4): 2.8666785
• Log P: 3.7579324
• Molar Refractivity: 102.9808 cm^3
• Polarizability: 40.357525 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.04
• LOG S: -5.28
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3