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

• ChemBase编号: 329122
• 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)NCC)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: CCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C14H23N5O3S/c1-3-15-14(20)19-5-4-18(6-11-10(2)16-9-17-11)12-7-23(21,22)8-13(12)19/h9,12-13H,3-8H2,1-2H3,(H,15,20)(H,16,17)/t12-,13+/m1/s1
• InChIKey: DLZZMBLAIJNMMA-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-N-ethyl-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: (4aS,7aR)-N-ethyl-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-ethyl-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: 13.990747
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8152661
• LogD (pH = 7.4): -2.0966568
• Log P: -2.0516129
• 摩尔折射率: 85.61 cm^3
• 极化性: 33.997993 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: -0.74
• LOG S: -2.37
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3