(4aS,7aR)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 376989
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCC)[nH]nc(c1C)CC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C16H26N4O3S/c1-4-6-19-7-8-20(14-10-24(22,23)9-13(14)19)16(21)15-11(3)12(5-2)17-18-15/h13-14H,4-10H2,1-3H3,(H,17,18)/t13-,14+/m1/s1
• InChIKey: PBIWUVAVOYKFCM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 11.68046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12064411
• LogD (pH = 7.4): 0.34334344
• Log P: 0.34709165
• 摩尔折射率: 93.0192 cm^3
• 极化性: 36.220318 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.2
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4