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

• ChemBase编号: 723887
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)C)CC2)CS(=O)(=O)C3)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C16H21N3O5S/c1-9-6-12(15(21)17-10(9)2)16(22)19-5-4-18(11(3)20)13-7-25(23,24)8-14(13)19/h6,13-14H,4-5,7-8H2,1-3H3,(H,17,21)/t13-,14+/m1/s1
• InChIKey: HRDJRXISQXXJKV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-(5,6-dimethyl-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-(5,6-dimethyl-2-oxo-1H-pyridine-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}-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.0025015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4561486
• LogD (pH = 7.4): -2.4562428
• Log P: -2.4561467
• 摩尔折射率: 91.0998 cm^3
• 极化性: 35.46925 Å^3
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.79
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 1