(4aR,7aS)-1-(2-methoxyethyl)-4-(3-propyl-1H-pyrazole-4-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 740621
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(n[nH]c3)CCC)CCN([C@@H]2C1)CCOC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCOC
• InChI: InChI=1S/C16H26N4O4S/c1-3-4-13-12(9-17-18-13)16(21)20-6-5-19(7-8-24-2)14-10-25(22,23)11-15(14)20/h9,14-15H,3-8,10-11H2,1-2H3,(H,17,18)/t14-,15+/m1/s1
• InChIKey: TYZPYFPLPZNMCA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-(3-propyl-1H-pyrazole-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-(3-propyl-1H-pyrazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-[(3-propyl-1H-pyrazol-4-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 11.430408
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.63169205
• LogD (pH = 7.4): -0.5689699
• Log P: -0.5680681
• 摩尔折射率: 94.4724 cm^3
• 极化性: 37.024227 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.77
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 6