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

• ChemBase编号: 461181
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: Nc1nc2[nH]ncc2c(n1)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C18H25N7O/c19-17-21-14-13(9-20-23-14)15(22-17)25-8-6-18(11-25)5-2-7-24(16(18)26)10-12-3-1-4-12/h9,12H,1-8,10-11H2,(H3,19,20,21,22,23)
• InChIKey: PBLIRZMTMODXKD-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-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 5.6135616
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5650087
• LogD (pH = 7.4): 0.8954527
• Log P: 1.4696758
• 摩尔折射率: 101.2344 cm^3
• 极化性: 37.44706 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: 1.02
• LOG S: -2.66
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3