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

• ChemBase编号: 373678
• 分子式: C16H20FNO4
• 平均质量: 309.3327032
• 单一同位素质量: 309.13763635
• SMILES: [C@@H]1([C@@H](CN(C1)CCCCC(=O)O)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)CCCCN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C16H20FNO4/c17-12-6-4-11(5-7-12)13-9-18(10-14(13)16(21)22)8-2-1-3-15(19)20/h4-7,13-14H,1-3,8-10H2,(H,19,20)(H,21,22)/t13-,14+/m0/s1
• InChIKey: CXMKGNBRWXEHIM-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1784751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1148303
• LogD (pH = 7.4): -3.789266
• Log P: -0.95950496
• 摩尔折射率: 78.538 cm^3
• 极化性: 30.308542 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -5.18
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 7