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

• ChemBase编号: 516876
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(cc1)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(cc1)C)C
• InChI: InChI=1S/C19H27N3O2/c1-12(2)8-16-19(24)22-11-15(9-17(22)18(23)21-16)20-10-14-6-4-13(3)5-7-14/h4-7,12,15-17,20H,8-11H2,1-3H3,(H,21,23)/t15-,16+,17-/m0/s1
• InChIKey: XTLJLSMBIQWGBZ-BBWFWOEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.492213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1558545
• LogD (pH = 7.4): 0.33422837
• Log P: 1.8696332
• 摩尔折射率: 93.3613 cm^3
• 极化性: 36.673622 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -1.19
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4