(4aR,7aS)-1-(2-methoxyacetyl)-4-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 529143
• 分子式: C16H19N5O5S
• 平均质量: 393.41756
• 单一同位素质量: 393.11068973
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4n(cc3)cnn4)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccn2c(c1)nnc2
• InChI: InChI=1S/C16H19N5O5S/c1-26-7-15(22)20-4-5-21(13-9-27(24,25)8-12(13)20)16(23)11-2-3-19-10-17-18-14(19)6-11/h2-3,6,10,12-13H,4-5,7-9H2,1H3/t12-,13+/m1/s1
• InChIKey: LSGGHEHSGMSGII-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-([1,2,4]triazolo[4,3-a]pyridin-7-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766459
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.223406
• LogD (pH = 7.4): -3.22313
• Log P: -3.2231264
• 摩尔折射率: 96.7413 cm^3
• 极化性: 36.65343 Å^3
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -2.6
• LOG S: -1.16
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 3