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

• ChemBase编号: 506092
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)C1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H26N2O3/c1-14-2-4-15(5-3-14)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: BUSXEYKLSHQBLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5296077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37265337
• LogD (pH = 7.4): -0.3726999
• Log P: -0.37262928
• 摩尔折射率: 94.7665 cm^3
• 极化性: 37.094006 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -5.17
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3