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

• ChemBase ID: 586286
• Molecular Formular: C23H28ClN3O
• Molecular Mass: 397.94092
• Monoisotopic Mass: 397.19209021
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(Cl)ccc1)CC2)CCc1ccncc1
• Canonical SMILES: Clc1cccc(c1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C23H28ClN3O/c24-21-3-1-2-20(16-21)17-26-14-9-23(10-15-26)8-4-22(28)27(18-23)13-7-19-5-11-25-12-6-19/h1-3,5-6,11-12,16H,4,7-10,13-15,17-18H2
• InChIKey: ZOUYJFWWJMORHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.38493007
• LogD (pH = 7.4): 2.2723083
• Log P: 3.1986926
• Molar Refractivity: 113.7783 cm^3
• Polarizability: 44.25725 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.25
• LOG S: -3.58
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5