(4aS,7aR)-1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 706175
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCC)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C17H25N3O4S/c1-4-5-19-6-7-20(15-10-25(23,24)9-14(15)19)17(22)13-8-11(2)12(3)18-16(13)21/h8,14-15H,4-7,9-10H2,1-3H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: XUDYAWPLRBIHGE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.125198
• LogD (pH = 7.4): -0.8097625
• Log P: -0.80371064
• 摩尔折射率: 96.1012 cm^3
• 极化性: 37.54363 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.21
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 3