6-{3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanoyl}-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 698202
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)CC[C@H]1[C@@H]3N(CCC1)CCCC3)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H32N4O3/c25-13-12-24-20(27)16-8-11-23(14-17(16)21-24)19(26)7-6-15-4-3-10-22-9-2-1-5-18(15)22/h15,18,21,25H,1-14H2/t15-,18+/m0/s1
• InChIKey: PSUGDKRLXZQZQI-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanoyl}-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 6-{3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanoyl}-2-(2-hydroxyethyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-{3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanoyl}-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 15.523905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5603511
• LogD (pH = 7.4): -2.353131
• Log P: -0.15255128
• 摩尔折射率: 115.4545 cm^3
• 极化性: 40.132317 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.19
• 极化表面积: 81.57 Å^2
• 可自由旋转的化学键: 5