(3R,7S,8aS)-3-(2-methylpropyl)-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 693519
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1nc(cs1)c1ccccc1)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H26N4O2S/c1-13(2)8-16-21(27)25-11-15(9-18(25)20(26)24-16)22-10-19-23-17(12-28-19)14-6-4-3-5-7-14/h3-7,12-13,15-16,18,22H,8-11H2,1-2H3,(H,24,26)/t15-,16+,18-/m0/s1
• InChIKey: YRTOYPBWDACLGO-JZXOWHBKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,7S,8aS)-3-(2-methylpropyl)-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,7S,8aS)-3-(2-methylpropyl)-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3R,7S,8aS)-3-isobutyl-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 11.143266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25832096
• LogD (pH = 7.4): 1.832445
• Log P: 2.1212468
• 摩尔折射率: 107.6197 cm^3
• 极化性: 43.632748 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -2.94
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5