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

• ChemBase编号: 637822
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1[C@@H]2[C@H](N(C(=O)C)CC1)CS(=O)(=O)C2
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C17H23N3O5S/c1-4-18-11(2)5-6-13(16(18)22)17(23)20-8-7-19(12(3)21)14-9-26(24,25)10-15(14)20/h5-6,14-15H,4,7-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: MGPHUJRABZHSIL-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1190248
• LogD (pH = 7.4): -2.1190238
• Log P: -2.1190238
• 摩尔折射率: 96.4631 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.35
• LOG S: -2.14
• 极化表面积: 96.76 Å^2
• 可自由旋转的化学键: 2