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

• ChemBase编号: 664348
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C19H18N4O3/c1-11-21-16-3-2-13(8-17(16)22-11)18(24)23-9-14(15(10-23)19(25)26)12-4-6-20-7-5-12/h2-8,14-15H,9-10H2,1H3,(H,21,22)(H,25,26)/t14-,15+/m0/s1
• InChIKey: BQCFTEWAHSGBBI-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7281108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8871616
• LogD (pH = 7.4): -2.2342641
• Log P: -0.8831799
• 摩尔折射率: 94.3176 cm^3
• 极化性: 36.929276 Å^3
• 极化表面积: 99.18 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: 2
• Log P: -0.21
• LOG S: -1.58
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3