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

• ChemBase编号: 496156
• 分子式: C16H18FNO5
• 平均质量: 323.3162232
• 单一同位素质量: 323.1169009
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCC(=O)O)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C16H18FNO5/c17-11-6-4-10(5-7-11)12-8-18(9-13(12)16(22)23)14(19)2-1-3-15(20)21/h4-7,12-13H,1-3,8-9H2,(H,20,21)(H,22,23)/t12-,13+/m0/s1
• InChIKey: SSBYWNRNHGZZBH-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7142973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7316805
• LogD (pH = 7.4): -5.054644
• Log P: 1.1124234
• 摩尔折射率: 78.1635 cm^3
• 极化性: 30.085928 Å^3
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.66
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 6