7-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 831751
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1CC2(CNCC2)CCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCCC2(C1)CNCC2)C(C)(C)C
• InChI: InChI=1S/C18H28N6/c1-17(2,3)16-21-14-13(10-20-23(14)4)15(22-16)24-9-5-6-18(12-24)7-8-19-11-18/h10,19H,5-9,11-12H2,1-4H3
• InChIKey: LKADWHIKCUOQDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24817806
• LogD (pH = 7.4): -0.043277357
• Log P: 3.1176374
• 摩尔折射率: 108.4618 cm^3
• 极化性: 37.178722 Å^3
• 极化表面积: 58.87 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: 0.97
• LOG S: -1.42
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2