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

• ChemBase编号: 560780
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(C)cccc1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1[C@@H](NC(=O)[C@H]2N1C[C@H](C2)NCc1ccccc1C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H26N4O2/c1-15-6-2-3-7-16(15)12-25-18-11-22-23(29)27-21(24(30)28(22)14-18)10-17-13-26-20-9-5-4-8-19(17)20/h2-9,13,18,21-22,25-26H,10-12,14H2,1H3,(H,27,29)/t18-,21-,22-/m0/s1
• InChIKey: HSMDWVLCOOXAJQ-NYVOZVTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.429544
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6617825
• LogD (pH = 7.4): 0.81823677
• Log P: 2.3706114
• 摩尔折射率: 115.3932 cm^3
• 极化性: 45.959328 Å^3
• 极化表面积: 77.23 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: 3
• Log P: 2.86
• LOG S: -2.26
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5