(3S,4R)-1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 457849
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)C(=O)Cc1cc2nc([nH]c2cc1)C
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-13-22-18-8-7-14(9-19(18)23-13)10-20(25)24-11-16(17(12-24)21(26)27)15-5-3-2-4-6-15/h2-9,16-17H,10-12H2,1H3,(H,22,23)(H,26,27)/t16-,17+/m0/s1
• InChIKey: DPEJIASVZLRMHB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-methyl-1H-benzimidazol-5-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3462877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40861234
• LogD (pH = 7.4): -0.63507175
• Log P: 0.4579692
• 摩尔折射率: 100.5259 cm^3
• 极化性: 39.874638 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.81
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4