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

• ChemBase编号: 581637
• 分子式: C15H21N5O4S
• 平均质量: 367.42334
• 单一同位素质量: 367.13142518
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1ncc(nc1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(cn1)C)N(C)C
• InChI: InChI=1S/C15H21N5O4S/c1-10-6-17-11(7-16-10)14(21)19-4-5-20(15(22)18(2)3)13-9-25(23,24)8-12(13)19/h6-7,12-13H,4-5,8-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: YTNIQUBKXLSYRE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-[(5-methyl-2-pyrazinyl)carbonyl]hexahydrothieno[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): -2.6791763
• LogD (pH = 7.4): -2.6791747
• Log P: -2.6791747
• 摩尔折射率: 88.5691 cm^3
• 极化性: 34.95084 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: -1.55
• LOG S: -1.86
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 1