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

• ChemBase编号: 540618
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(ccc(c1)C)F)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)F
• InChI: InChI=1S/C24H25FN4O2/c1-14-6-7-19(25)16(8-14)12-26-17-10-22-23(30)28-21(24(31)29(22)13-17)9-15-11-27-20-5-3-2-4-18(15)20/h2-8,11,17,21-22,26-27H,9-10,12-13H2,1H3,(H,28,30)/t17-,21-,22-/m0/s1
• InChIKey: YCIDCYNCRNMWRO-HSQYWUDLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.648238
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.059716143
• LogD (pH = 7.4): 1.6706973
• Log P: 2.5133133
• 摩尔折射率: 115.6096 cm^3
• 极化性: 45.5917 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: 3.06
• LOG S: -2.69
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5