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

• ChemBase编号: 566068
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1c(O)cccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1O)N(C)C
• InChI: InChI=1S/C16H21N3O5S/c1-17(2)16(22)19-8-7-18(12-9-25(23,24)10-13(12)19)15(21)11-5-3-4-6-14(11)20/h3-6,12-13,20H,7-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: BOPKDSSWWVITGS-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.170333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41553593
• LogD (pH = 7.4): -0.4821586
• Log P: -0.41461563
• 摩尔折射率: 90.6443 cm^3
• 极化性: 35.536076 Å^3
• 极化表面积: 98.23 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: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.23
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 1