(3S,7S,8aS)-7-{[(2,5-dimethylphenyl)methyl]amino}-3-(1H-indol-3-ylmethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 505109
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(ccc(c1)C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1ccc(c(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H28N4O2/c1-15-7-8-16(2)17(9-15)12-26-19-11-23-24(30)28-22(25(31)29(23)14-19)10-18-13-27-21-6-4-3-5-20(18)21/h3-9,13,19,22-23,26-27H,10-12,14H2,1-2H3,(H,28,30)/t19-,22-,23-/m0/s1
• InChIKey: YTYUXIPIAFHUKZ-VJBMBRPKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S,8aS)-7-{[(2,5-dimethylphenyl)methyl]amino}-3-(1H-indol-3-ylmethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-7-{[(2,5-dimethylphenyl)methyl]amino}-3-(1H-indol-3-ylmethyl)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-7-[(2,5-dimethylbenzyl)amino]-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 11.362254
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.15741186
• LogD (pH = 7.4): 1.3087282
• Log P: 2.8840327
• 摩尔折射率: 120.4344 cm^3
• 极化性: 47.724804 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: 3.36
• LOG S: -2.79
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5