(4aR,7aS)-1-(2,2-dimethylpropanoyl)-4-(6-methylpyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 567387
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)C(C)(C)C)CCN2C(=O)c2nc(ccc2)C)C1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)(C)C
• InChI: InChI=1S/C18H25N3O4S/c1-12-6-5-7-13(19-12)16(22)20-8-9-21(17(23)18(2,3)4)15-11-26(24,25)10-14(15)20/h5-7,14-15H,8-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: VHBIFPNTZKKKQT-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2,2-dimethylpropanoyl)-4-(6-methylpyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2,2-dimethylpropanoyl)-4-(6-methylpyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2,2-dimethylpropanoyl)-4-[(6-methyl-2-pyridinyl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22414108
• LogD (pH = 7.4): 0.2242265
• Log P: 0.22422759
• 摩尔折射率: 95.9583 cm^3
• 极化性: 38.28819 Å^3
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.1
• LOG S: -3.19
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 2