N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine

• ChemBase编号: 500991
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(ncc(cn1)C)NC1CC2(OC1)CCNCC2
• Canonical SMILES: Cc1cnc(nc1)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C13H20N4O/c1-10-7-15-12(16-8-10)17-11-6-13(18-9-11)2-4-14-5-3-13/h7-8,11,14H,2-6,9H2,1H3,(H,15,16,17)
• InChIKey: PBHFVBNRXZNQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
• IUPAC传统名: N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
• 别名: N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine

理论计算性质

JChem

• Acid pKa: 14.706948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0378463
• LogD (pH = 7.4): -2.3371975
• Log P: 0.18347426
• 摩尔折射率: 71.5594 cm^3
• 极化性: 26.940372 Å^3
• 极化表面积: 59.07 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: 2
• Log P: 0.67
• LOG S: -0.58
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 2