8-cyclopentanecarbonyl-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 475911
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)C1CCCC1)CC2)C
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)C(=O)C1CCCC1)c1ccccc1
• InChI: InChI=1S/C21H28N2O2/c1-22-20(25)18(16-7-3-2-4-8-16)15-21(22)11-13-23(14-12-21)19(24)17-9-5-6-10-17/h2-4,7-8,17-18H,5-6,9-15H2,1H3
• InChIKey: KIBKAUORIKASOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopentanecarbonyl-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-cyclopentanecarbonyl-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(cyclopentylcarbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.167259
• LogD (pH = 7.4): 2.1672597
• Log P: 2.1672597
• 摩尔折射率: 98.0372 cm^3
• 极化性: 38.17913 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.06
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2