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

• ChemBase编号: 417288
• 分子式: C22H27FN4O2S
• 平均质量: 430.5387832
• 单一同位素质量: 430.18387534
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)CC(C)C)C)CN(Cc1nc(cs1)c1ccc(cc1)F)CC2
• Canonical SMILES: CC(C[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)Cc1scc(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H27FN4O2S/c1-14(2)10-18-22(29)27-9-8-26(11-19(27)21(28)25(18)3)12-20-24-17(13-30-20)15-4-6-16(23)7-5-15/h4-7,13-14,18-19H,8-12H2,1-3H3/t18-,19+/m0/s1
• InChIKey: BSUFPVOVPZFPOP-RBUKOAKNSA-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}-2-methyl-3-(2-methylpropyl)-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}-2-methyl-3-(2-methylpropyl)-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-isobutyl-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.633116
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2002661
• LogD (pH = 7.4): 2.7371926
• Log P: 2.7509458
• 摩尔折射率: 113.4919 cm^3
• 极化性: 45.143673 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 4.22
• LOG S: -1.64
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4