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

• ChemBase编号: 648706
• 分子式: C14H19N3O4S
• 平均质量: 325.38336
• 单一同位素质量: 325.1096271
• SMILES: c1(C(=O)N2[C@@H]3CS(=O)(=O)C[C@@H]3NCC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C14H19N3O4S/c1-8-5-9(2)16-13(18)12(8)14(19)17-4-3-15-10-6-22(20,21)7-11(10)17/h5,10-11,15H,3-4,6-7H2,1-2H3,(H,16,18)/t10-,11+/m0/s1
• InChIKey: UTIQOKJVAGCTRW-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033847
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7906744
• LogD (pH = 7.4): -2.0891476
• Log P: -2.066089
• 摩尔折射率: 81.5339 cm^3
• 极化性: 32.05269 Å^3
• 极化表面积: 95.58 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: 2
• Log P: -1.44
• LOG S: -1.65
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 1