2-(cyclopropylmethyl)-8-[3-(3,4-dimethylphenyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 371018
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCc1cc(c(cc1)C)C)CCC2)CC1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H34N2O2/c1-18-4-5-20(14-19(18)2)8-9-22(27)25-13-3-11-24(16-25)12-10-23(28)26(17-24)15-21-6-7-21/h4-5,14,21H,3,6-13,15-17H2,1-2H3
• InChIKey: QZTGEVLKEXTRMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[3-(3,4-dimethylphenyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[3-(3,4-dimethylphenyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[3-(3,4-dimethylphenyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5438423
• LogD (pH = 7.4): 3.543843
• Log P: 3.543843
• 摩尔折射率: 112.6147 cm^3
• 极化性: 43.552624 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: 4.1
• LOG S: -5.49
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5