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

• ChemBase编号: 712550
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-22-12-21-17-9-14(7-8-18(17)22)19(24)23-10-15(16(11-23)20(25)26)13-5-3-2-4-6-13/h2-9,12,15-16H,10-11H2,1H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: LIWDEVODAPMRFM-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9868867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67502254
• LogD (pH = 7.4): -0.9719786
• Log P: 1.2422464
• 摩尔折射率: 96.9305 cm^3
• 极化性: 37.82027 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 1.15
• LOG S: -2.73
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3