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

• ChemBase编号: 637826
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC2(C(=O)N(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C21H25N7O/c1-14-4-2-5-15(10-14)12-27-8-3-6-21(19(27)29)7-9-28(13-21)18-16-11-23-26-17(16)24-20(22)25-18/h2,4-5,10-11H,3,6-9,12-13H2,1H3,(H3,22,23,24,25,26)
• InChIKey: CKGJWJRLDLCPEN-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-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 5.6133637
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5778698
• LogD (pH = 7.4): 1.9082044
• Log P: 2.4824245
• 摩尔折射率: 114.3452 cm^3
• 极化性: 42.148346 Å^3
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.48
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3