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

• ChemBase编号: 823889
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1oc(c2n[nH]cc2)cc1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C15H20N4O3S/c1-18-6-7-19(14-10-23(20,21)9-13(14)18)8-11-2-3-15(22-11)12-4-5-16-17-12/h2-5,13-14H,6-10H2,1H3,(H,16,17)/t13-,14+/m1/s1
• InChIKey: NEIMWWMELDDPJD-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.20727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7706937
• LogD (pH = 7.4): -0.1583478
• Log P: -0.14083944
• 摩尔折射率: 86.313 cm^3
• 极化性: 35.472378 Å^3
• 极化表面积: 82.44 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: -0.33
• LOG S: -0.36
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3