(4aR,7aS)-N,N-dimethyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 464746
• 分子式: C14H20N4O4S2
• 平均质量: 372.463
• 单一同位素质量: 372.09259714
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ncs3)C)CCN([C@@H]2C1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1scnc1C)N(C)C
• InChI: InChI=1S/C14H20N4O4S2/c1-9-12(23-8-15-9)13(19)17-4-5-18(14(20)16(2)3)11-7-24(21,22)6-10(11)17/h8,10-11H,4-7H2,1-3H3/t10-,11+/m0/s1
• InChIKey: IGGHAEUOCOJBGK-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-[(4-methyl-1,3-thiazol-5-yl)carbonyl]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): -1.8384619
• LogD (pH = 7.4): -1.838448
• Log P: -1.8384479
• 摩尔折射率: 88.2474 cm^3
• 极化性: 34.5777 Å^3
• 极化表面积: 90.89 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: 0
• Log P: -1.77
• LOG S: -1.71
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 1