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

• ChemBase编号: 456698
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1([C@@](C[C@H](C(=O)N(Cc2nc(c[nH]2)C)C)[C@@H]1c1ccccc1)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C21H28N4O3/c1-14-12-22-17(23-14)13-24(3)19(26)16-11-21(2,20(27)28-5)25(4)18(16)15-9-7-6-8-10-15/h6-10,12,16,18H,11,13H2,1-5H3,(H,22,23)/t16-,18-,21-/m0/s1
• InChIKey: OUSLZICSUDYMMT-MDKPJZGXSA-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-phenylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-1,2-dimethyl-4-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}-5-phenylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-1,2-dimethyl-4-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}carbonyl)-5-phenyl-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): -1.101045
• LogD (pH = 7.4): 1.1280928
• Log P: 1.4784079
• 摩尔折射率: 106.3116 cm^3
• 极化性: 41.53174 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: 1.96
• LOG S: -3.35
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5