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

• ChemBase编号: 500089
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H21N3O3/c1-12-5-3-4-6-15(12)16-10-24(11-17(16)21(26)27)20(25)14-7-8-18-19(9-14)23-13(2)22-18/h3-9,16-17H,10-11H2,1-2H3,(H,22,23)(H,26,27)/t16-,17+/m0/s1
• InChIKey: WRCHPDITFAYTHD-DLBZAZTESA-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-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.122044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9885342
• LogD (pH = 7.4): -0.47981402
• Log P: 1.1548326
• 摩尔折射率: 101.5157 cm^3
• 极化性: 39.58549 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.34
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3