(4aS,8aS)-2-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-decahydroisoquinolin-4a-ol

• ChemBase编号: 388609
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CC[C@@]2([C@H](C1)CCCC2)O)C1CCCC1
• InChI: InChI=1S/C20H29N5O/c1-24-18-16(12-21-24)19(23-17(22-18)14-6-2-3-7-14)25-11-10-20(26)9-5-4-8-15(20)13-25/h12,14-15,26H,2-11,13H2,1H3/t15-,20-/m0/s1
• InChIKey: WSTCTVVRODLRLW-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.470351
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.15185
• LogD (pH = 7.4): 3.1519291
• Log P: 3.15193
• 摩尔折射率: 113.9754 cm^3
• 极化性: 39.226482 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -5.6
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2