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

• ChemBase编号: 664723
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(=O)n(ccc3)C)CCN([C@@H]2C1)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C17H23N3O5S/c1-3-5-15(21)19-8-9-20(14-11-26(24,25)10-13(14)19)17(23)12-6-4-7-18(2)16(12)22/h4,6-7,13-14H,3,5,8-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: YQOSIUTYAUPTSK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-butanoyl-4-(1-methyl-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-butanoyl-4-(1-methyl-2-oxopyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aS*,7aR*)-4-butyryl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 摩尔折射率: 95.1233 cm^3
• 极化性: 37.29478 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.532801
• LogD (pH = 7.4): -1.5328001
• Log P: -1.5328001

Provided by Chembridge

• 极化表面积: 96.76 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: -1.41
• LOG S: -2.09