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

• ChemBase编号: 821870
• 分子式: C20H23FN4O2S
• 平均质量: 402.4856232
• 单一同位素质量: 402.15257522
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C(C)C)CN(Cc1nc(cs1)c1ccc(cc1)F)CC2
• Canonical SMILES: O=C1N[C@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O2S/c1-12(2)18-20(27)25-8-7-24(9-16(25)19(26)23-18)10-17-22-15(11-28-17)13-3-5-14(21)6-4-13/h3-6,11-12,16,18H,7-10H2,1-2H3,(H,23,26)/t16-,18-/m1/s1
• InChIKey: BWMCSTKOMRDLRV-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.931097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6629577
• LogD (pH = 7.4): 2.148955
• Log P: 2.1606548
• 摩尔折射率: 103.9172 cm^3
• 极化性: 41.47131 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 3.1
• LOG S: -1.82
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3