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

• ChemBase编号: 619864
• 分子式: C19H21FN4O3S
• 平均质量: 404.4584432
• 单一同位素质量: 404.13183977
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1nc(cs1)c1ccc(cc1)F)[C@@H](O)C
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)[C@@H](O)C
• InChI: InChI=1S/C19H21FN4O3S/c1-10(25)17-19(27)24-8-13(6-15(24)18(26)23-17)21-7-16-22-14(9-28-16)11-2-4-12(20)5-3-11/h2-5,9-10,13,15,17,21,25H,6-8H2,1H3,(H,23,26)/t10-,13-,15-,17+/m0/s1
• InChIKey: CEIYJEZTMLHECU-CDUAKIRFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.602791
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4885715
• LogD (pH = 7.4): 0.08779334
• Log P: 0.3795036
• 摩尔折射率: 100.125 cm^3
• 极化性: 40.290955 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.96
• LOG S: -1.39
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 5