2-(cyclopropylmethyl)-9-(2,4,6-trimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 818930
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c(cc(cc1C)C)C)CC2)CC1CC1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C23H32N2O2/c1-16-12-17(2)21(18(3)13-16)22(27)24-10-8-23(9-11-24)7-6-20(26)25(15-23)14-19-4-5-19/h12-13,19H,4-11,14-15H2,1-3H3
• InChIKey: GHRTXPFFHCHQOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(2,4,6-trimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(2,4,6-trimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(mesitylcarbonyl)-2,9-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): 3.4766223
• LogD (pH = 7.4): 3.476623
• Log P: 3.476623
• 摩尔折射率: 109.1575 cm^3
• 极化性: 41.416096 Å^3
• 极化表面积: 40.62 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: 2.91
• LOG S: -4.37
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3