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

• ChemBase编号: 402372
• 分子式: C20H27ClN2O
• 平均质量: 346.89418
• 单一同位素质量: 346.18119117
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C1CCCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(cc1)Cl)CCN(CC2)C1CCCC1
• InChI: InChI=1S/C20H27ClN2O/c21-17-7-5-16(6-8-17)14-23-15-20(13-19(23)24)9-11-22(12-10-20)18-3-1-2-4-18/h5-8,18H,1-4,9-15H2
• InChIKey: VNVCVAWCOWRWDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-cyclopentyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-cyclopentyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-cyclopentyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.13589066
• LogD (pH = 7.4): 0.8573117
• Log P: 3.3133638
• 摩尔折射率: 98.3798 cm^3
• 极化性: 38.51538 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.03
• LOG S: -5.17
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3