(3S,4R)-1-{[4-(2-aminoethyl)phenyl]methyl}-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 714765
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1ccc(cc1)CCN)C(=O)O
• Canonical SMILES: NCCc1ccc(cc1)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C20H23FN2O2/c21-17-3-1-2-16(10-17)18-12-23(13-19(18)20(24)25)11-15-6-4-14(5-7-15)8-9-22/h1-7,10,18-19H,8-9,11-13,22H2,(H,24,25)/t18-,19+/m0/s1
• InChIKey: ACMZTMNKRMECBO-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[4-(2-aminoethyl)phenyl]methyl}-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[4-(2-aminoethyl)phenyl]methyl}-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[4-(2-aminoethyl)benzyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3384738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.859759
• LogD (pH = 7.4): -1.481605
• Log P: 0.06095069
• 摩尔折射率: 96.239 cm^3
• 极化性: 37.056767 Å^3
• 极化表面积: 66.56 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: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -5.77
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 6