(4aR,7aS)-1-(2-methoxyethyl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 369940
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCOC)c2n(nc1)cccc2
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C17H22N4O4S/c1-25-9-8-19-6-7-20(16-12-26(23,24)11-15(16)19)17(22)13-10-18-21-5-3-2-4-14(13)21/h2-5,10,15-16H,6-9,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: SQVGYOIIQIPMIR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6962122
• LogD (pH = 7.4): -0.6198553
• Log P: -0.61878955
• 摩尔折射率: 106.8855 cm^3
• 极化性: 38.3529 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.09
• LOG S: -2.34
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4