8-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 378668
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-26-15-4-2-14(3-5-15)20(6-7-20)18(25)22-10-8-19(9-11-22)12-16(17(23)24)21-13-19/h2-5,16,21H,6-13H2,1H3,(H,23,24)
• InChIKey: PHKBKFAYMORCKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5328724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0437462
• LogD (pH = 7.4): -1.0437925
• Log P: -1.0437219
• 摩尔折射率: 96.1885 cm^3
• 极化性: 37.86235 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -4.81
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4