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

• ChemBase编号: 477666
• 分子式: C15H20N6O3S
• 平均质量: 364.4227
• 单一同位素质量: 364.13175953
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n[nH]cc3)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)c1n[nH]cc1
• InChI: InChI=1S/C15H20N6O3S/c1-10-12(17-9-16-10)6-20-4-5-21(15(22)11-2-3-18-19-11)14-8-25(23,24)7-13(14)20/h2-3,9,13-14H,4-8H2,1H3,(H,16,17)(H,18,19)/t13-,14+/m1/s1
• InChIKey: RTUUSURVKCQLKH-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.285406
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.516054
• LogD (pH = 7.4): -1.7998438
• Log P: -1.7543426
• 摩尔折射率: 91.2739 cm^3
• 极化性: 35.405174 Å^3
• 极化表面积: 115.05 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: 2
• Log P: -2.71
• LOG S: -0.85
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 3