(3S,4S)-1-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 714656
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)C)C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C19H18N4O3/c1-22-11-21-16-8-12(5-6-17(16)22)18(24)23-9-13(14(10-23)19(25)26)15-4-2-3-7-20-15/h2-8,11,13-14H,9-10H2,1H3,(H,25,26)/t13-,14-/m1/s1
• InChIKey: NAZYQGNDZLSCQL-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(1-methyl-1,3-benzodiazole-5-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(1-methyl-1H-benzimidazol-5-yl)carbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.623269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5347577
• LogD (pH = 7.4): -2.090883
• Log P: -0.24599434
• 摩尔折射率: 94.2987 cm^3
• 极化性: 36.929058 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -1.47
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3