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

• ChemBase编号: 848545
• 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)N(C)C)CCN([C@H]2C1)C(=O)c1nc(sc1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1csc(n1)C)N(C)C
• InChI: InChI=1S/C14H20N4O4S2/c1-9-15-10(6-23-9)13(19)17-4-5-18(14(20)16(2)3)12-8-24(21,22)7-11(12)17/h6,11-12H,4-5,7-8H2,1-3H3/t11-,12+/m0/s1
• InChIKey: WTHUUHVMTPYJEG-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-(2-methyl-1,3-thiazole-4-carbonyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-4-(2-methyl-1,3-thiazole-4-carbonyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-[(2-methyl-1,3-thiazol-4-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): -1.5933455
• LogD (pH = 7.4): -1.5933425
• Log P: -1.5933424
• 摩尔折射率: 87.9405 cm^3
• 极化性: 34.57556 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: -1.56
• LOG S: -1.89
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 1