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

• ChemBase编号: 693000
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)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)N(C)C
• InChI: InChI=1S/C14H23N5O3S/c1-10-11(16-9-15-10)6-18-4-5-19(14(20)17(2)3)13-8-23(21,22)7-12(13)18/h9,12-13H,4-8H2,1-3H3,(H,15,16)/t12-,13+/m0/s1
• InChIKey: NTJGMKNODRDKRB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-4-[(5-methyl-3H-imidazol-4-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-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: 14.055382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9479678
• LogD (pH = 7.4): -2.229763
• Log P: -2.1847446
• 摩尔折射率: 85.7581 cm^3
• 极化性: 33.997993 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.26
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2