2-cyclopropyl-8-[4-(4-methoxyphenyl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 404678
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCCc1ccc(cc1)OC)CCC2)C1CC1
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C23H32N2O3/c1-28-20-10-6-18(7-11-20)4-2-5-21(26)24-15-3-13-23(16-24)14-12-22(27)25(17-23)19-8-9-19/h6-7,10-11,19H,2-5,8-9,12-17H2,1H3
• InChIKey: AVKGEPJYQHLFAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[4-(4-methoxyphenyl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[4-(4-methoxyphenyl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[4-(4-methoxyphenyl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4888842
• LogD (pH = 7.4): 2.488885
• Log P: 2.488885
• 摩尔折射率: 108.8657 cm^3
• 极化性: 42.54065 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.53
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6