methyl (2S,4S,5R)-4-(cyclobutylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 357664
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NC1CCC1)(C(=O)OC)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NC1CCC1)C(=O)OC
• InChI: InChI=1S/C21H30N2O4/c1-5-21(20(25)27-4)13-17(19(24)22-15-7-6-8-15)18(23(21)2)14-9-11-16(26-3)12-10-14/h9-12,15,17-18H,5-8,13H2,1-4H3,(H,22,24)/t17-,18-,21-/m0/s1
• InChIKey: IFLCBIAWJIVDSO-WFXMLNOXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-4-(cyclobutylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-4-(cyclobutylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-4-[(cyclobutylamino)carbonyl]-2-ethyl-5-(4-methoxyphenyl)-1-methyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.502273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9440556
• LogD (pH = 7.4): 2.475837
• Log P: 2.7191765
• 摩尔折射率: 102.7284 cm^3
• 极化性: 40.6724 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.2
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4