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

• ChemBase编号: 499884
• 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)NCc1cc(c(cc1)F)F)CO
• Canonical SMILES: OC[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H17F2N3O3/c16-10-2-1-8(3-11(10)17)5-18-9-4-13-14(22)19-12(7-21)15(23)20(13)6-9/h1-3,9,12-13,18,21H,4-7H2,(H,19,22)/t9-,12+,13-/m0/s1
• InChIKey: OBERRRPOXJGBST-BIMULSAOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.682695
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.430146
• LogD (pH = 7.4): -1.7468276
• Log P: -0.8602677
• 摩尔折射率: 76.623 cm^3
• 极化性: 29.541615 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: 0.27
• LOG S: 0.01
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4