N-{[8-(4-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}furan-2-carboxamide

• ChemBase编号: 455442
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(N2CCC3(OC(CNC(=O)c4occc4)CC3)CC2)nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccco1
• InChI: InChI=1S/C19H24N4O3/c1-14-5-9-20-18(22-14)23-10-7-19(8-11-23)6-4-15(26-19)13-21-17(24)16-3-2-12-25-16/h2-3,5,9,12,15H,4,6-8,10-11,13H2,1H3,(H,21,24)
• InChIKey: DBONSVJDTWLDLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(4-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[8-(4-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}furan-2-carboxamide
• 别名: N-{[8-(4-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.994482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2366445
• LogD (pH = 7.4): 1.2545059
• Log P: 1.2547387
• 摩尔折射率: 97.7197 cm^3
• 极化性: 36.59492 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 1.95
• LOG S: -3.46
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4