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

• ChemBase编号: 588737
• 分子式: C18H26N4O2S2
• 平均质量: 394.55464
• 单一同位素质量: 394.14971809
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3sc(c4n[nH]cc4)cc3)CCN2CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(s1)c1n[nH]cc1)C
• InChI: InChI=1S/C18H26N4O2S2/c1-13(2)9-21-7-8-22(17-12-26(23,24)11-16(17)21)10-14-3-4-18(25-14)15-5-6-19-20-15/h3-6,13,16-17H,7-12H2,1-2H3,(H,19,20)/t16-,17+/m1/s1
• InChIKey: OZAODLSXPPPYBU-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93896174
• LogD (pH = 7.4): 1.9743135
• Log P: 2.0328035
• 摩尔折射率: 104.4628 cm^3
• 极化性: 42.778446 Å^3
• 极化表面积: 69.3 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.43
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5