8-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 692123
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)CCc1nc3c([nH]1)cccc3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N4O4/c1-23-18(26)12-13(19(27)28)20(23)8-10-24(11-9-20)17(25)7-6-16-21-14-4-2-3-5-15(14)22-16/h2-5,13H,6-12H2,1H3,(H,21,22)(H,27,28)
• InChIKey: IRCHCBSMCKQPRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[3-(1H-benzimidazol-2-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1979303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7811068
• LogD (pH = 7.4): -3.3025947
• Log P: -1.5947266
• 摩尔折射率: 100.5112 cm^3
• 极化性: 40.07777 Å^3
• 极化表面积: 106.6 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: 0.89
• LOG S: -2.76
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 4