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

• ChemBase编号: 652171
• 分子式: C15H21N5O5S
• 平均质量: 383.42274
• 单一同位素质量: 383.1263398
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)N(C)C)CCN2C(=O)c2nn(c(=O)cc2)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(=O)n(n1)C)N(C)C
• InChI: InChI=1S/C15H21N5O5S/c1-17(2)15(23)20-7-6-19(11-8-26(24,25)9-12(11)20)14(22)10-4-5-13(21)18(3)16-10/h4-5,11-12H,6-9H2,1-3H3/t11-,12+/m0/s1
• InChIKey: VGGLMZFOEQGEHQ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-(1-methyl-6-oxo-1,6-dihydropyridazine-3-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-methyl-6-oxopyridazine-3-carbonyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)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): -2.5055068
• LogD (pH = 7.4): -2.5055065
• Log P: -2.5055065
• 摩尔折射率: 92.4782 cm^3
• 极化性: 35.81784 Å^3
• 极化表面积: 110.67 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: -2.73
• LOG S: -0.97
• 极化表面积: 112.89 Å^2
• 可自由旋转的化学键: 1