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

• ChemBase编号: 653340
• 分子式: C15H23N5O4S
• 平均质量: 369.43922
• 单一同位素质量: 369.14707524
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)Cn1c(ncc1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C)Cn1ccnc1C
• InChI: InChI=1S/C15H23N5O4S/c1-11-16-4-5-18(11)8-14(21)19-6-7-20(15(22)17(2)3)13-10-25(23,24)9-12(13)19/h4-5,12-13H,6-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: VZKZBBAWVLDNQT-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7157102
• LogD (pH = 7.4): -2.9307697
• Log P: -2.7123792
• 摩尔折射率: 89.784 cm^3
• 极化性: 35.589256 Å^3
• 极化表面积: 95.82 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: 0
• Log P: -1.36
• LOG S: -2.04
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 2