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

• ChemBase编号: 864096
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCCc1nccnc1)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C22H28N4O3/c1-15-7-5-6-8-17(15)19-18(13-22(2,26(19)3)21(28)29-4)20(27)25-10-9-16-14-23-11-12-24-16/h5-8,11-12,14,18-19H,9-10,13H2,1-4H3,(H,25,27)/t18-,19-,22-/m0/s1
• InChIKey: RVPCDVWVTHEWFF-IPJJNNNSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.344791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57569754
• LogD (pH = 7.4): 1.1171201
• Log P: 1.5652263
• 摩尔折射率: 109.4462 cm^3
• 极化性: 42.922092 Å^3
• 极化表面积: 84.42 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: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.29
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6