(4aR,7aS)-1-(2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 827637
• 分子式: C16H21N7O2S
• 平均质量: 375.44864
• 单一同位素质量: 375.14774395
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4Cc5c(n[nH]c5)CC4)ncc3)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)c1ccnc(n1)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C16H21N7O2S/c24-26(25)9-13-14(10-26)23(6-4-17-13)15-1-3-18-16(20-15)22-5-2-12-11(8-22)7-19-21-12/h1,3,7,13-14,17H,2,4-6,8-10H2,(H,19,21)/t13-,14+/m0/s1
• InChIKey: RJEZSZVNLFVEPQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-yl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[2-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.776295
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.4815845
• LogD (pH = 7.4): -0.33563536
• Log P: -0.11860165
• 摩尔折射率: 98.5684 cm^3
• 极化性: 37.30073 Å^3
• 极化表面积: 107.11 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: 6
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.03
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 2