2-[(4aR,7aS)-6,6-dioxo-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase编号: 765189
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(CC(=O)O)CC2)CS(=O)(=O)C3)c2n(nc1)CCCC2
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C16H22N4O5S/c21-15(22)8-18-5-6-19(14-10-26(24,25)9-13(14)18)16(23)11-7-17-20-4-2-1-3-12(11)20/h7,13-14H,1-6,8-10H2,(H,21,22)/t13-,14+/m1/s1
• InChIKey: NDYQXXVYCJRCMO-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-6,6-dioxo-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC传统名: [(4aR,7aS)-6,6-dioxo-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• 别名: [(4aR*,7aS*)-6,6-dioxido-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.30245578
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.8996842
• LogD (pH = 7.4): -4.930159
• Log P: -3.5448158
• 摩尔折射率: 103.4532 cm^3
• 极化性: 36.139034 Å^3
• 极化表面积: 112.81 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: 1
• Log P: -0.67
• LOG S: -4.8
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 3