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

• ChemBase编号: 748675
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(=O)cc([nH]c3)C)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C16H21N3O5S/c1-3-15(21)18-4-5-19(13-9-25(23,24)8-12(13)18)16(22)11-7-17-10(2)6-14(11)20/h6-7,12-13H,3-5,8-9H2,1-2H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: CHJPTKQDNCRFFD-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1219845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7420831
• LogD (pH = 7.4): -1.7420902
• Log P: -1.7420824
• 摩尔折射率: 91.0158 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.11
• LOG S: -1.39
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 2