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

• ChemBase编号: 656666
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H16N4O3/c23-17(12-6-7-15-16(8-12)20-21-19-15)22-9-13(14(10-22)18(24)25)11-4-2-1-3-5-11/h1-8,13-14H,9-10H2,(H,24,25)(H,19,20,21)/t13-,14+/m0/s1
• InChIKey: DASNDTBCLZIQGK-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-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9914477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3639617
• LogD (pH = 7.4): -1.3427479
• Log P: 1.8825009
• 摩尔折射率: 91.1234 cm^3
• 极化性: 35.194664 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: 1.49
• LOG S: -2.92
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3