(3S,9aR)-8-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-[(1R)-1-hydroxyethyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 584264
• 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]1CN(Cc1nc(cs1)c1ccc(cc1)F)CC2)[C@H](O)C
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN4O3S/c1-11(25)17-19(27)24-7-6-23(8-15(24)18(26)22-17)9-16-21-14(10-28-16)12-2-4-13(20)5-3-12/h2-5,10-11,15,17,25H,6-9H2,1H3,(H,22,26)/t11-,15-,17+/m1/s1
• InChIKey: FYJBTYYTPCWVRT-JGFGOQIWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-[(1R)-1-hydroxyethyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-[(1R)-1-hydroxyethyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-[(1R)-1-hydroxyethyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.495034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14512457
• LogD (pH = 7.4): 0.63092375
• Log P: 0.6428247
• 摩尔折射率: 100.8841 cm^3
• 极化性: 40.29096 Å^3
• 极化表面积: 85.77 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: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -1.1
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4