2-[(4-chlorophenyl)methyl]-8-(pyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 760384
• Molecular Formular: C21H22ClN3O2
• Molecular Mass: 383.87128
• Monoisotopic Mass: 383.14005464
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1ncccc1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H22ClN3O2/c22-17-6-4-16(5-7-17)14-25-15-21(13-19(25)26)8-11-24(12-9-21)20(27)18-3-1-2-10-23-18/h1-7,10H,8-9,11-15H2
• InChIKey: XPXQAXSJLCRGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-8-(pyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-8-(pyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(4-chlorobenzyl)-8-(2-pyridinylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.207893
• LogD (pH = 7.4): 2.2079084
• Log P: 2.2079086
• Molar Refractivity: 104.3794 cm^3
• Polarizability: 40.061707 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.77
• LOG S: -3.51
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3