2-[9-(2-amino-6-methylpyrimidin-4-yl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetamide

• ChemBase编号: 681180
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1c(N2CCC3(C(CN(CC(=O)N)CC3)CO)CC2)cc(nc1N)C
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)c1cc(C)nc(n1)N)CC(=O)N
• InChI: InChI=1S/C17H28N6O2/c1-12-8-15(21-16(19)20-12)23-6-3-17(4-7-23)2-5-22(10-14(18)25)9-13(17)11-24/h8,13,24H,2-7,9-11H2,1H3,(H2,18,25)(H2,19,20,21)
• InChIKey: QCBCDAIULVUGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-(2-amino-6-methylpyrimidin-4-yl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetamide
• IUPAC传统名: 2-[9-(2-amino-6-methylpyrimidin-4-yl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetamide
• 别名: 2-[9-(2-amino-6-methylpyrimidin-4-yl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.328979
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.042063
• LogD (pH = 7.4): -2.1822815
• Log P: -0.94510525
• 摩尔折射率: 98.6012 cm^3
• 极化性: 36.606 Å^3
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.71
• LOG S: -2.44
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 4