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

• ChemBase编号: 350616
• 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)N(C)C)CCN([C@H]2C1)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C15H25N5O3S/c1-4-18-6-5-16-14(18)9-19-7-8-20(15(21)17(2)3)13-11-24(22,23)10-12(13)19/h5-6,12-13H,4,7-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: KGIFSMQUSDQLRD-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,N-dimethylhexahydrothieno[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): -2.1232114
• LogD (pH = 7.4): -1.5995573
• Log P: -1.5824655
• 摩尔折射率: 90.2614 cm^3
• 极化性: 35.822906 Å^3
• 极化表面积: 78.75 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: 0
• Log P: 0.32
• LOG S: -3.38
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3