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

• ChemBase编号: 562865
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NC(C)(C)C)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NC(C)(C)C)C(=O)O
• InChI: InChI=1S/C20H30N2O4/c1-7-20(18(24)25)12-15(17(23)21-19(2,3)4)16(22(20)5)13-8-10-14(26-6)11-9-13/h8-11,15-16H,7,12H2,1-6H3,(H,21,23)(H,24,25)/t15-,16-,20-/m0/s1
• InChIKey: NKUHWFLWKPPZNI-FTRWYGJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5151726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.013469323
• LogD (pH = 7.4): -0.01447114
• Log P: -0.013472453
• 摩尔折射率: 99.9527 cm^3
• 极化性: 39.306797 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -5.99
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6