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

• ChemBase编号: 617580
• 分子式: C18H15FN4O3
• 平均质量: 354.3351032
• 单一同位素质量: 354.11281858
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H15FN4O3/c19-12-3-1-2-10(6-12)13-8-23(9-14(13)18(25)26)17(24)11-4-5-15-16(7-11)21-22-20-15/h1-7,13-14H,8-9H2,(H,25,26)(H,20,21,22)/t13-,14+/m0/s1
• InChIKey: IDLKTVINXJUFRO-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-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9409845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4581333
• LogD (pH = 7.4): -1.2280302
• Log P: 2.0252028
• 摩尔折射率: 91.3398 cm^3
• 极化性: 34.900955 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: 1.54
• LOG S: -3.1
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3