6-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-9H-purin-2-amine

• ChemBase编号: 525513
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: Nc1nc(N2CCC3(CC2)CC(CN3C)c2ccccc2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C20H25N7/c1-26-12-15(14-5-3-2-4-6-14)11-20(26)7-9-27(10-8-20)18-16-17(23-13-22-16)24-19(21)25-18/h2-6,13,15H,7-12H2,1H3,(H3,21,22,23,24,25)
• InChIKey: SKCHTQQIKQVSRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-9H-purin-2-amine
• IUPAC传统名: 6-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-9H-purin-2-amine
• 别名: 6-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-9H-purin-2-amine

理论计算性质

JChem

• Acid pKa: 9.469647
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3366065
• LogD (pH = 7.4): -0.33169848
• Log P: 1.4670991
• 摩尔折射率: 108.4222 cm^3
• 极化性: 40.63274 Å^3
• 极化表面积: 86.96 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: 3.11
• LOG S: -3.5
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2