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

• ChemBase编号: 322248
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)CCn1cnc2c1cccc2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)CCn1cnc2c1cccc2)C
• InChI: InChI=1S/C19H24N4O3/c1-21-17(24)12-14(18(25)26)19(21)6-8-22(9-7-19)10-11-23-13-20-15-4-2-3-5-16(15)23/h2-5,13-14H,6-12H2,1H3,(H,25,26)
• InChIKey: MIICHUDODWWYGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9523046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6381063
• LogD (pH = 7.4): -2.4494479
• Log P: -2.448218
• 摩尔折射率: 96.4774 cm^3
• 极化性: 38.452282 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 1.42
• LOG S: -3.01
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4