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

• ChemBase编号: 758225
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(ccc(c1)F)F)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cc(F)ccc1F)C
• InChI: InChI=1S/C18H23F2N3O2/c1-10(2)5-15-18(25)23-9-13(7-16(23)17(24)22-15)21-8-11-6-12(19)3-4-14(11)20/h3-4,6,10,13,15-16,21H,5,7-9H2,1-2H3,(H,22,24)/t13-,15-,16-/m0/s1
• InChIKey: CCEUHLVWYSHGQD-BPUTZDHNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.986
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.70949596
• LogD (pH = 7.4): 1.0147315
• Log P: 1.6416157
• 摩尔折射率: 88.7529 cm^3
• 极化性: 34.323757 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.75
• LOG S: -1.68
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4