(2S,4S,5R)-4-(dimethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 641293
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)N(C)C)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H26N2O4/c1-6-18(17(22)23)11-14(16(21)19(2)3)15(20(18)4)12-7-9-13(24-5)10-8-12/h7-10,14-15H,6,11H2,1-5H3,(H,22,23)/t14-,15-,18-/m0/s1
• InChIKey: CXOXTGNHGDEUMO-MPGHIAIKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-(dimethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-(dimethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-[(dimethylamino)carbonyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4093783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8439238
• LogD (pH = 7.4): -0.8444735
• Log P: -0.84391975
• 摩尔折射率: 91.0438 cm^3
• 极化性: 35.631317 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: 1.51
• LOG S: -5.0
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5