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

• ChemBase编号: 327151
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H18N4O3/c1-11-4-2-3-5-13(11)14-9-23(10-15(14)19(25)26)18(24)12-6-7-16-17(8-12)21-22-20-16/h2-8,14-15H,9-10H2,1H3,(H,25,26)(H,20,21,22)/t14-,15+/m0/s1
• InChIKey: NBPJTYJCQBDSBB-LSDHHAIUSA-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-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0696197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.95232224
• LogD (pH = 7.4): -0.7831524
• Log P: 2.3959222
• 摩尔折射率: 96.1646 cm^3
• 极化性: 36.95702 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.42
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3