2-(3-cyclopentylpropanoyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 514713
• 分子式: C21H36N2O2
• 平均质量: 348.52274
• 单一同位素质量: 348.2776784
• SMILES: C12(C(=O)N(CC(C)(C)C)CCC2)CN(C(=O)CCC2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC(C)(C)C)CCC1CCCC1
• InChI: InChI=1S/C21H36N2O2/c1-20(2,3)15-23-13-6-11-21(19(23)25)12-14-22(16-21)18(24)10-9-17-7-4-5-8-17/h17H,4-16H2,1-3H3
• InChIKey: MZFWFZPNVZLJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopentylpropanoyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-cyclopentylpropanoyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-cyclopentylpropanoyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2933776
• LogD (pH = 7.4): 3.2933805
• Log P: 3.2933805
• 摩尔折射率: 100.7918 cm^3
• 极化性: 39.63604 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.62
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5