(3S,4R)-1-(2-carboxyethyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 585789
• 分子式: C14H16FNO4
• 平均质量: 281.2795432
• 单一同位素质量: 281.10633622
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCN1C[C@H]([C@@H](C1)c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C14H16FNO4/c15-10-3-1-2-9(6-10)11-7-16(5-4-13(17)18)8-12(11)14(19)20/h1-3,6,11-12H,4-5,7-8H2,(H,17,18)(H,19,20)/t11-,12+/m0/s1
• InChIKey: RQQURIPIOHDUTM-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-carboxyethyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-carboxyethyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2-carboxyethyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.915361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2966278
• LogD (pH = 7.4): -4.746451
• Log P: -1.6590445
• 摩尔折射率: 69.182 cm^3
• 极化性: 26.659855 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -4.53
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5