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

• ChemBase编号: 776179
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1C[C@@H](O[C@@H](C1)C)C)c1c(C)cccc1)C(=O)O
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)CCC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H30N2O4/c1-14-6-4-5-7-17(14)18-12-23(13-19(18)21(25)26)20(24)8-9-22-10-15(2)27-16(3)11-22/h4-7,15-16,18-19H,8-13H2,1-3H3,(H,25,26)/t15-,16+,18-,19+/m0/s1
• InChIKey: HDWOWKJIYLAJDR-OGWHTMIXSA-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-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{3-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]propanoyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.123757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74002755
• LogD (pH = 7.4): -0.854899
• Log P: -0.73414564
• 摩尔折射率: 103.5345 cm^3
• 极化性: 40.364243 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: 2.42
• LOG S: -4.0
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5