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

• ChemBase编号: 665012
• 分子式: C16H20FN3O3
• 平均质量: 321.3467032
• 单一同位素质量: 321.14886974
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(F)cccc1)[C@@H](O)C
• Canonical SMILES: C[C@@H]([C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccccc1F)O
• InChI: InChI=1S/C16H20FN3O3/c1-9(21)14-16(23)20-8-11(6-13(20)15(22)19-14)18-7-10-4-2-3-5-12(10)17/h2-5,9,11,13-14,18,21H,6-8H2,1H3,(H,19,22)/t9-,11-,13-,14+/m0/s1
• InChIKey: MKXLLMODRVKRDR-DTCNJJKHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.151875
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9387712
• LogD (pH = 7.4): -1.2076888
• Log P: -0.38553134
• 摩尔折射率: 80.8254 cm^3
• 极化性: 31.588696 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: 0.51
• LOG S: 0.16
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4