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

• ChemBase编号: 620443
• 分子式: C14H21N5O4S
• 平均质量: 355.41264
• 单一同位素质量: 355.13142518
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)N(C)C)CCN2C(=O)c2cn(nc2)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnn(c1)C)N(C)C
• InChI: InChI=1S/C14H21N5O4S/c1-16(2)14(21)19-5-4-18(11-8-24(22,23)9-12(11)19)13(20)10-6-15-17(3)7-10/h6-7,11-12H,4-5,8-9H2,1-3H3/t11-,12+/m0/s1
• InChIKey: FFOVKUHIXRODRT-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-(1-methyl-1H-pyrazole-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-(1-methylpyrazole-4-carbonyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-[(1-methyl-1H-pyrazol-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): -2.333204
• LogD (pH = 7.4): -2.3331904
• Log P: -2.3331902
• 摩尔折射率: 97.5668 cm^3
• 极化性: 33.56231 Å^3
• 极化表面积: 95.82 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: -2.08
• LOG S: -1.32
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 1