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

• ChemBase编号: 586575
• 分子式: C15H20ClN3O4S
• 平均质量: 373.855
• 单一同位素质量: 373.08630482
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(=O)[nH]c3)Cl)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C15H20ClN3O4S/c1-2-3-18-4-5-19(13-9-24(22,23)8-12(13)18)15(21)10-6-11(16)14(20)17-7-10/h6-7,12-13H,2-5,8-9H2,1H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: YFYBBBRHGPZYDL-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0621014
• LogD (pH = 7.4): -0.75198513
• Log P: -0.7405482
• 摩尔折射率: 90.7163 cm^3
• 极化性: 35.78635 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: -0.97
• LOG S: -2.41
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 3