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

• ChemBase编号: 730681
• 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)c3cn(nc3)c3c(OC)cccc3)CCN[C@H]2C1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C17H20N4O4S/c1-25-16-5-3-2-4-14(16)21-9-12(8-19-21)17(22)20-7-6-18-13-10-26(23,24)11-15(13)20/h2-5,8-9,13,15,18H,6-7,10-11H2,1H3/t13-,15+/m0/s1
• InChIKey: JTBANHVVRDTUND-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2812421
• LogD (pH = 7.4): -0.5796218
• Log P: -0.55665195
• 摩尔折射率: 95.4523 cm^3
• 极化性: 38.105007 Å^3
• 极化表面积: 93.53 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: -0.11
• LOG S: -3.16
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 3