8-{[(4-methylphenyl)methyl]carbamoyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 472151
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)NCc1ccc(cc1)C
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C18H25N3O3/c1-13-2-4-14(5-3-13)11-19-17(24)21-8-6-18(7-9-21)10-15(16(22)23)20-12-18/h2-5,15,20H,6-12H2,1H3,(H,19,24)(H,22,23)
• InChIKey: BJMHVAUYFVYFQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[(4-methylphenyl)methyl]carbamoyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-{[(4-methylphenyl)methyl]carbamoyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{[(4-methylbenzyl)amino]carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.679121
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2276763
• LogD (pH = 7.4): -1.2277071
• Log P: -1.2276413
• 摩尔折射率: 90.9573 cm^3
• 极化性: 35.285282 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 1.18
• LOG S: -4.69
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3