(4aR,7aS)-N,N-dimethyl-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 496412
• 分子式: C13H19N5O4S2
• 平均质量: 373.45106
• 单一同位素质量: 373.08784611
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nns3)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)c1snnc1C)N(C)C
• InChI: InChI=1S/C13H19N5O4S2/c1-8-11(23-15-14-8)12(19)17-4-5-18(13(20)16(2)3)10-7-24(21,22)6-9(10)17/h9-10H,4-7H2,1-3H3/t9-,10+/m0/s1
• InChIKey: HCQGIEDLKZIYPN-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-(4-methyl-1,2,3-thiadiazole-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-1,2,3-thiadiazole-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-1,2,3-thiadiazol-5-yl)carbonyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9085034
• LogD (pH = 7.4): -1.908503
• Log P: -1.908503
• 摩尔折射率: 87.337 cm^3
• 极化性: 33.801167 Å^3
• 极化表面积: 103.78 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 6
• 质子供体: 0
• Log P: -1.42
• LOG S: -2.02
• 极化表面积: 103.78 Å^2