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

• ChemBase编号: 662908
• 分子式: C23H22F2N4O2
• 平均质量: 424.4431864
• 单一同位素质量: 424.1710824
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(ccc(c1)F)F)Cc1c[nH]c2c1cccc2
• Canonical SMILES: Fc1ccc(c(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1c[nH]c2c1cccc2)F
• InChI: InChI=1S/C23H22F2N4O2/c24-15-5-6-18(25)14(7-15)11-26-16-9-21-22(30)28-20(23(31)29(21)12-16)8-13-10-27-19-4-2-1-3-17(13)19/h1-7,10,16,20-21,26-27H,8-9,11-12H2,(H,28,30)/t16-,20-,21-/m0/s1
• InChIKey: AZSPCOHZXQCPIX-NDXORKPFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.069582
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.20863095
• LogD (pH = 7.4): 1.5159906
• Log P: 2.1425939
• 摩尔折射率: 110.7848 cm^3
• 极化性: 43.50761 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: 2.7
• LOG S: -2.57
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5