(4aR,7aS)-1-acetyl-4-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 829583
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1[C@@H]2[C@H](N(C(=O)C)CC1)CS(=O)(=O)C2
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C17H24N4O4S/c1-11(22)20-7-8-21(15-10-26(24,25)9-14(15)20)17(23)16-12-5-3-4-6-13(12)19(2)18-16/h14-15H,3-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: MUWVKORMOPMHTJ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8448016
• LogD (pH = 7.4): -0.8447987
• Log P: -0.8447986
• 摩尔折射率: 106.2384 cm^3
• 极化性: 37.017666 Å^3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.48
• LOG S: -2.02
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 1