2-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 624585
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC2(C(=O)N(C3CCCCC3)CCC2)CC1
• Canonical SMILES: Nc1nc2[nH]ncc2c(n1)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C19H27N7O/c20-18-22-15-14(11-21-24-15)16(23-18)25-10-8-19(12-25)7-4-9-26(17(19)27)13-5-2-1-3-6-13/h11,13H,1-10,12H2,(H3,20,21,22,23,24)
• InChIKey: OEAGZYJZSCLVEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 5.6136785
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1390669
• LogD (pH = 7.4): 1.4695754
• Log P: 2.0438004
• 摩尔折射率: 105.7056 cm^3
• 极化性: 39.283844 Å^3
• 极化表面积: 104.03 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: 2
• Log P: 1.62
• LOG S: -3.28
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 2