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

• ChemBase编号: 667068
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1C[C@@H](O[C@@H](C1)C)C)c1ccccc1)C(=O)O
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H28N2O4/c1-14-10-21(11-15(2)26-14)9-8-19(23)22-12-17(18(13-22)20(24)25)16-6-4-3-5-7-16/h3-7,14-15,17-18H,8-13H2,1-2H3,(H,24,25)/t14-,15+,17-,18+/m0/s1
• InChIKey: WKRUXIMBVLMYRF-CIRFHOKZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{3-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]propanoyl}-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0532064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2584766
• LogD (pH = 7.4): -1.37516
• Log P: -1.2541101
• 摩尔折射率: 98.4933 cm^3
• 极化性: 38.6023 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.96
• LOG S: -3.5
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5