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

• ChemBase编号: 641051
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CN2[C@@H](CCC[C@@H]2C)C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C20H28N2O3/c1-14-7-6-8-15(2)22(14)13-19(23)21-11-17(18(12-21)20(24)25)16-9-4-3-5-10-16/h3-5,9-10,14-15,17-18H,6-8,11-13H2,1-2H3,(H,24,25)/t14-,15+,17-,18+/m0/s1
• InChIKey: RYRFVDCQJLWIOB-CIRFHOKZSA-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-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]acetyl}-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.238918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46030638
• LogD (pH = 7.4): -0.47375807
• Log P: -0.44818616
• 摩尔折射率: 96.8614 cm^3
• 极化性: 37.897667 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: 3.45
• LOG S: -4.66
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4