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

• ChemBase编号: 322200
• 分子式: C15H17F2N3O3
• 平均质量: 325.3105864
• 单一同位素质量: 325.12379786
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(ccc(c1)F)F)CO
• Canonical SMILES: OC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cc(F)ccc1F
• InChI: InChI=1S/C15H17F2N3O3/c16-9-1-2-11(17)8(3-9)5-18-10-4-13-14(22)19-12(7-21)15(23)20(13)6-10/h1-3,10,12-13,18,21H,4-7H2,(H,19,22)/t10-,12-,13-/m0/s1
• InChIKey: UCGKYFLFYWQZRR-DRZSPHRISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.402467
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.009122
• LogD (pH = 7.4): -1.2898281
• Log P: -0.8312491
• 摩尔折射率: 76.623 cm^3
• 极化性: 29.543873 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.34
• LOG S: -0.32
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4