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

• ChemBase编号: 855017
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(=O)[nH]c(c3)CC)CCN([C@@H]2C1)C
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C15H21N3O4S/c1-3-11-6-10(7-14(19)16-11)15(20)18-5-4-17(2)12-8-23(21,22)9-13(12)18/h6-7,12-13H,3-5,8-9H2,1-2H3,(H,16,19)/t12-,13+/m1/s1
• InChIKey: ANMDCNDHVKRBTI-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.04

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.937911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6734381
• LogD (pH = 7.4): -1.5578738
• Log P: -1.5560691
• 摩尔折射率: 86.9955 cm^3
• 极化性: 33.881516 Å^3
• 极化表面积: 86.79 Å^2