(3S,7S,8aS)-3-(2-methylpropyl)-7-[(quinolin-5-ylmethyl)amino]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 818515
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c2c(nccc2)ccc1)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cccc2c1cccn2)C
• InChI: InChI=1S/C21H26N4O2/c1-13(2)9-18-21(27)25-12-15(10-19(25)20(26)24-18)23-11-14-5-3-7-17-16(14)6-4-8-22-17/h3-8,13,15,18-19,23H,9-12H2,1-2H3,(H,24,26)/t15-,18-,19-/m0/s1
• InChIKey: HQAPHCOOODPHNR-SNRMKQJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S,8aS)-3-(2-methylpropyl)-7-[(quinolin-5-ylmethyl)amino]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-3-(2-methylpropyl)-7-[(quinolin-5-ylmethyl)amino]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-3-isobutyl-7-[(5-quinolinylmethyl)amino]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 11.343528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5788115
• LogD (pH = 7.4): -0.20863171
• Log P: 1.5138665
• 摩尔折射率: 102.2414 cm^3
• 极化性: 41.52744 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -1.6
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4