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

• ChemBase编号: 683591
• 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(C(=O)CN2[C@@H](CCC[C@@H]2C)C)C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C21H30N2O4/c1-14-7-6-8-15(2)23(14)13-20(24)22-11-17(18(12-22)21(25)26)16-9-4-5-10-19(16)27-3/h4-5,9-10,14-15,17-18H,6-8,11-13H2,1-3H3,(H,25,26)/t14-,15+,17-,18+/m0/s1
• InChIKey: UEWIOCUWMIOLIK-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-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]acetyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.056991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6158447
• LogD (pH = 7.4): -0.6379614
• Log P: -0.60816115
• 摩尔折射率: 103.3246 cm^3
• 极化性: 40.42364 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: 3.37
• LOG S: -4.81
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5