methyl (2S,4S,5R)-1,2-dimethyl-4-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}-5-(2-methylphenyl)pyrrolidine-2-carboxylate

• ChemBase编号: 786707
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1([C@H]([C@@H](C(=O)N(Cc2nc(c[nH]2)C)C)C[C@]1(C(=O)OC)C)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C22H30N4O3/c1-14-9-7-8-10-16(14)19-17(11-22(3,26(19)5)21(28)29-6)20(27)25(4)13-18-23-12-15(2)24-18/h7-10,12,17,19H,11,13H2,1-6H3,(H,23,24)/t17-,19-,22-/m0/s1
• InChIKey: FVSNUSJORHERCD-JLMWRMLUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-1,2-dimethyl-4-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-1,2-dimethyl-4-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-1,2-dimethyl-4-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}carbonyl)-5-(2-methylphenyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.999558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81471443
• LogD (pH = 7.4): 1.4989085
• Log P: 1.9918293
• 摩尔折射率: 111.3528 cm^3
• 极化性: 43.294785 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 2.41
• LOG S: -3.72
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5