(4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-(thiophene-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 574333
• 分子式: C14H19N3O4S2
• 平均质量: 357.44836
• 单一同位素质量: 357.0816981
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1cscc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cscc1)N(C)C
• InChI: InChI=1S/C14H19N3O4S2/c1-15(2)14(19)17-5-4-16(13(18)10-3-6-22-7-10)11-8-23(20,21)9-12(11)17/h3,6-7,11-12H,4-5,8-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: FRRDYVFINGUXNO-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9806085
• LogD (pH = 7.4): -0.98060834
• Log P: -0.98060834
• 摩尔折射率: 85.7692 cm^3
• 极化性: 33.642128 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.33
• LOG S: -2.83
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 1