1-(cyclopropylmethyl)-2-oxo-3-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 595560
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(=O)n(c2c(n1CC1CC1)ccc(c2)C(=O)O)C(C(=O)N1CCCC1)C
• Canonical SMILES: O=C(C(n1c(=O)n(c2c1cc(cc2)C(=O)O)CC1CC1)C)N1CCCC1
• InChI: InChI=1S/C19H23N3O4/c1-12(17(23)20-8-2-3-9-20)22-16-10-14(18(24)25)6-7-15(16)21(19(22)26)11-13-4-5-13/h6-7,10,12-13H,2-5,8-9,11H2,1H3,(H,24,25)
• InChIKey: XYIGCRDOVKINIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-2-oxo-3-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-2-oxo-3-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-3-(1-methyl-2-oxo-2-pyrrolidin-1-ylethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.974614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23265347
• LogD (pH = 7.4): -1.4069265
• Log P: 1.7665229
• 摩尔折射率: 95.1599 cm^3
• 极化性: 36.151497 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.21
• 极化表面积: 84.54 Å^2
• 可自由旋转的化学键: 5