(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 347127
• 分子式: C19H16FNO5
• 平均质量: 357.3324432
• 单一同位素质量: 357.10125084
• SMILES: N1(C(=O)c2cc(C(=O)O)ccc2)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)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H16FNO5/c20-14-6-2-3-11(8-14)15-9-21(10-16(15)19(25)26)17(22)12-4-1-5-13(7-12)18(23)24/h1-8,15-16H,9-10H2,(H,23,24)(H,25,26)/t15-,16+/m0/s1
• InChIKey: SXRGYQYTHYWHHX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5022502
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.031598
• LogD (pH = 7.4): -4.158309
• Log P: 2.3547494
• 摩尔折射率: 90.5959 cm^3
• 极化性: 33.857506 Å^3
• 极化表面积: 94.91 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: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.45
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 4