(4aR,7aS)-4-(2,6-dimethylpyrimidine-4-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 752015
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C16H23N5O4S/c1-10-7-12(18-11(2)17-10)15(22)20-5-6-21(16(23)19(3)4)14-9-26(24,25)8-13(14)20/h7,13-14H,5-6,8-9H2,1-4H3/t13-,14+/m0/s1
• InChIKey: CMMFPWDRCFATTC-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4339164
• LogD (pH = 7.4): -1.4338161
• Log P: -1.4338148
• 摩尔折射率: 94.1716 cm^3
• 极化性: 36.70316 Å^3
• 极化表面积: 103.78 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: 6
• 质子供体: 0
• Log P: -1.13
• LOG S: -2.33
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 1