(4aR,7aS)-1-cyclobutanecarbonyl-4-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 700839
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3c(nn(c3)C)C)CCN2C(=O)C2CCC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cn(nc1C)C)C1CCC1
• InChI: InChI=1S/C17H24N4O4S/c1-11-13(8-19(2)18-11)17(23)21-7-6-20(16(22)12-4-3-5-12)14-9-26(24,25)10-15(14)21/h8,12,14-15H,3-7,9-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: WLRCBJGZAQLFIE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(1,3-dimethylpyrazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0914066
• LogD (pH = 7.4): -1.0912637
• Log P: -1.0912617
• 摩尔折射率: 105.6884 cm^3
• 极化性: 37.086727 Å^3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.15
• LOG S: -2.3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 2