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

• ChemBase编号: 682615
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C17H15N5O3/c23-16(10-4-5-14-15(7-10)20-21-19-14)22-8-11(12(9-22)17(24)25)13-3-1-2-6-18-13/h1-7,11-12H,8-9H2,(H,24,25)(H,19,20,21)/t11-,12-/m1/s1
• InChIKey: RCDBJJMRZNDNDN-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5997093
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9209978
• LogD (pH = 7.4): -2.476927
• Log P: -0.10003416
• 摩尔折射率: 88.4916 cm^3
• 极化性: 34.315937 Å^3
• 极化表面积: 112.07 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: 6
• 质子供体: 2
• Log P: 0.0
• LOG S: -1.67
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 3