(4aS,7aR)-1-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 491521
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(n[nH]3)c3c(O)cccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C17H20N4O4S/c1-20-6-7-21(15-10-26(24,25)9-14(15)20)17(23)13-8-12(18-19-13)11-4-2-3-5-16(11)22/h2-5,8,14-15,22H,6-7,9-10H2,1H3,(H,18,19)/t14-,15+/m1/s1
• InChIKey: LMJJTSFHJZQLQK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[5-(2-hydroxyphenyl)-2H-pyrazole-3-carbonyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-(5-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.8005295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.21838838
• LogD (pH = 7.4): -0.16577893
• Log P: -0.14805575
• 摩尔折射率: 96.2321 cm^3
• 极化性: 38.69565 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.38
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 2