N-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-3-amine

• ChemBase编号: 752823
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c12c(c(nc(n1)C)NC1CC3(OC1)CCNCC3)cnn2C
• Canonical SMILES: Cc1nc(NC2COC3(C2)CCNCC3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H22N6O/c1-10-18-13(12-8-17-21(2)14(12)19-10)20-11-7-15(22-9-11)3-5-16-6-4-15/h8,11,16H,3-7,9H2,1-2H3,(H,18,19,20)
• InChIKey: NITQOVAQBGYNPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-3-amine
• IUPAC传统名: N-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-3-amine
• 别名: N-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine

理论计算性质

JChem

• Acid pKa: 17.024998
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7332888
• LogD (pH = 7.4): -2.7430031
• Log P: -0.1978265
• 摩尔折射率: 96.6938 cm^3
• 极化性: 32.35565 Å^3
• 极化表面积: 76.89 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: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -1.42
• 极化表面积: 76.89 Å^2
• 可自由旋转的化学键: 2