(4aS,7aR)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxo-N-(propan-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 461663
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NC(C)C)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: CC(NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C15H25N5O3S/c1-10(2)18-15(21)20-5-4-19(6-12-11(3)16-9-17-12)13-7-24(22,23)8-14(13)20/h9-10,13-14H,4-8H2,1-3H3,(H,16,17)(H,18,21)/t13-,14+/m1/s1
• InChIKey: HJBNWUPBIGXGJG-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxo-N-(propan-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-N-isopropyl-4-[(5-methyl-3H-imidazol-4-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N-isopropyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 13.983761
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3986912
• LogD (pH = 7.4): -1.6800818
• Log P: -1.6350378
• 摩尔折射率: 90.0288 cm^3
• 极化性: 35.82716 Å^3
• 极化表面积: 98.4 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: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.77
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3