(3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 853107
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H18N4O4/c1-27-17-5-3-2-4-12(17)13-9-23(10-14(13)19(25)26)18(24)11-6-7-15-16(8-11)21-22-20-15/h2-8,13-14H,9-10H2,1H3,(H,25,26)(H,20,21,22)/t13-,14+/m0/s1
• InChIKey: PUZNPGPDPDOKJH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.858276
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0780302
• LogD (pH = 7.4): -1.5711211
• Log P: 1.7248296
• 摩尔折射率: 97.5866 cm^3
• 极化性: 37.726856 Å^3
• 极化表面积: 108.41 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: 6
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.07
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 4