(3S,4R)-1-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 699521
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: N1(C(=O)CN2[C@@H](CCC[C@@H]2C)C)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C20H27FN2O3/c1-13-4-3-5-14(2)23(13)12-19(24)22-10-17(18(11-22)20(25)26)15-6-8-16(21)9-7-15/h6-9,13-14,17-18H,3-5,10-12H2,1-2H3,(H,25,26)/t13-,14+,17-,18+/m0/s1
• InChIKey: LHDAVQCSMNVTSJ-IHETXDGRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]acetyl}-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.148562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31689337
• LogD (pH = 7.4): -0.33362958
• Log P: -0.3071531
• 摩尔折射率: 97.0778 cm^3
• 极化性: 37.58523 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.83
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4