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

• ChemBase编号: 464456
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: N1(C[C@H]([C@@H](C1)c1cnccc1)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)c1cccnc1
• InChI: InChI=1S/C20H20N4O3/c1-12-22-17-5-4-13(7-18(17)23-12)8-19(25)24-10-15(16(11-24)20(26)27)14-3-2-6-21-9-14/h2-7,9,15-16H,8,10-11H2,1H3,(H,22,23)(H,26,27)/t15-,16+/m0/s1
• InChIKey: VLRQQPHFZCVMIB-JKSUJKDBSA-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-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-methyl-1H-benzimidazol-5-yl)acetyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9622927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.94635487
• LogD (pH = 7.4): -1.899137
• Log P: -1.0071943
• 摩尔折射率: 98.369 cm^3
• 极化性: 38.97796 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -1.23
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4