(4aR,7aS)-1-ethyl-4-[(5-methoxy-1H-indazol-3-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 349285
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1n[nH]c2c1cc(cc2)OC)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1n[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C17H24N4O3S/c1-3-20-6-7-21(17-11-25(22,23)10-16(17)20)9-15-13-8-12(24-2)4-5-14(13)18-19-15/h4-5,8,16-17H,3,6-7,9-11H2,1-2H3,(H,18,19)/t16-,17+/m1/s1
• InChIKey: OMVNUVZEUIHDIP-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.078212
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.61928385
• LogD (pH = 7.4): 0.1197152
• Log P: 0.14532356
• 摩尔折射率: 96.2977 cm^3
• 极化性: 39.49622 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 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: -1.19
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4