N-[(8-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide

• ChemBase编号: 425069
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C20H27N5O2/c1-13-10-14(2)24-18-17(13)19(23-12-22-18)25-8-6-20(7-9-25)5-4-16(27-20)11-21-15(3)26/h10,12,16H,4-9,11H2,1-3H3,(H,21,26)
• InChIKey: DIPVSJCOYPJRSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• IUPAC传统名: N-[(8-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• 别名: N-{[8-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.478975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.243704
• LogD (pH = 7.4): 1.2519634
• Log P: 1.2520697
• 摩尔折射率: 105.5611 cm^3
• 极化性: 39.85562 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.23
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 3