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

• ChemBase编号: 399780
• 分子式: C21H25FN4O2S
• 平均质量: 416.5122032
• 单一同位素质量: 416.16822528
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(Cc1nc(cs1)c1ccc(cc1)F)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1scc(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H25FN4O2S/c1-3-13(2)19-21(28)26-9-8-25(10-17(26)20(27)24-19)11-18-23-16(12-29-18)14-4-6-15(22)7-5-14/h4-7,12-13,17,19H,3,8-11H2,1-2H3,(H,24,27)/t13-,17+,19-/m0/s1
• InChIKey: WAENFCLYJNGKKI-IRWQIABSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.984273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1075268
• LogD (pH = 7.4): 2.5935376
• Log P: 2.6052237
• 摩尔折射率: 108.5182 cm^3
• 极化性: 43.307095 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 3.62
• LOG S: -2.08
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4