(4aS,7aR)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 733651
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3nc([nH]n3)C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C16H27N5O3S/c1-11(2)8-20-6-7-21(14-10-25(23,24)9-13(14)20)16(22)5-4-15-17-12(3)18-19-15/h11,13-14H,4-10H2,1-3H3,(H,17,18,19)/t13-,14+/m1/s1
• InChIKey: PLIIDBMCFYBSEL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 9.131475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.78475666
• LogD (pH = 7.4): -0.30249652
• Log P: -0.28302026
• 摩尔折射率: 95.23 cm^3
• 极化性: 37.48123 Å^3
• 极化表面积: 99.26 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: 6
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.2
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 5