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

• ChemBase编号: 581009
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(n[nH]c3)c3cc(OC)ccc3)CCN([C@@H]2C1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C18H22N4O4S/c1-21-6-7-22(16-11-27(24,25)10-15(16)21)18(23)14-9-19-20-17(14)12-4-3-5-13(8-12)26-2/h3-5,8-9,15-16H,6-7,10-11H2,1-2H3,(H,19,20)/t15-,16+/m1/s1
• InChIKey: UFCNNENIPKCZRG-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.579879
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.020610172
• LogD (pH = 7.4): 0.07616352
• Log P: 0.07783718
• 摩尔折射率: 100.8369 cm^3
• 极化性: 40.597477 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.4
• LOG S: -3.02
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 3