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

• ChemBase编号: 742268
• 分子式: C16H19F2N3O3
• 平均质量: 339.3371664
• 单一同位素质量: 339.13944792
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(cc(cc1)F)F)[C@@H](O)C
• Canonical SMILES: Fc1ccc(c(c1)F)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)[C@@H](O)C
• InChI: InChI=1S/C16H19F2N3O3/c1-8(22)14-16(24)21-7-11(5-13(21)15(23)20-14)19-6-9-2-3-10(17)4-12(9)18/h2-4,8,11,13-14,19,22H,5-7H2,1H3,(H,20,23)/t8-,11-,13-,14+/m0/s1
• InChIKey: YVOHVALKKRFBOI-XBEUXYKBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.693803
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.653867
• LogD (pH = 7.4): -0.9255691
• Log P: -0.35943577
• 摩尔折射率: 81.0418 cm^3
• 极化性: 31.359617 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: 0.65
• LOG S: -0.9
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4