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

• ChemBase编号: 326057
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3n[nH]c(c3)CC(C)C)CCN2CC2CC2)C1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)C
• InChI: InChI=1S/C18H30N4O2S/c1-13(2)7-15-8-16(20-19-15)10-22-6-5-21(9-14-3-4-14)17-11-25(23,24)12-18(17)22/h8,13-14,17-18H,3-7,9-12H2,1-2H3,(H,19,20)/t17-,18+/m1/s1
• InChIKey: QXDMSSBJQZYGIF-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11992595
• LogD (pH = 7.4): 1.1098881
• Log P: 1.1615578
• 摩尔折射率: 99.5235 cm^3
• 极化性: 39.725735 Å^3
• 极化表面积: 69.3 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.91
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6