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

• ChemBase编号: 670289
• 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)NCc1cc(c(cc1)F)F)[C@@H](O)C
• Canonical SMILES: C[C@@H]([C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(c(c1)F)F)O
• InChI: InChI=1S/C16H19F2N3O3/c1-8(22)14-16(24)21-7-10(5-13(21)15(23)20-14)19-6-9-2-3-11(17)12(18)4-9/h2-4,8,10,13-14,19,22H,5-7H2,1H3,(H,20,23)/t8-,10-,13-,14+/m0/s1
• InChIKey: MLUKPSSSZNSYRR-UVJIQFMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.731772
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0139892
• LogD (pH = 7.4): -1.330266
• Log P: -0.43320918
• 摩尔折射率: 81.0418 cm^3
• 极化性: 31.357714 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: 0.58
• LOG S: -0.29
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4