N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-cyclopentyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 227285
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c12c(c(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)cc(n2)C)cnn1C1CCCC1
• Canonical SMILES: Cc1cc(C(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)c2c(n1)n(nc2)C1CCCC1
• InChI: InChI=1S/C23H33N5O/c1-16-13-19(20-15-25-28(22(20)26-16)18-8-2-3-9-18)23(29)24-14-17-7-6-12-27-11-5-4-10-21(17)27/h13,15,17-18,21H,2-12,14H2,1H3,(H,24,29)/t17-,21+/m0/s1
• InChIKey: PUIOPTNHALFCFL-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-cyclopentyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide

登记号

• PubChem SID: 164283195
• PubChem CID: 71754415

理论计算性质

• Acid pKa: 14.672409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.788534
• LogD (pH = 7.4): 0.5707288
• Log P: 2.5692587
• 摩尔折射率: 126.0471 cm^3
• 极化性: 44.56972 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds