3-ethyl-8-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 481513
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cnc(nc1)c1ccc(cc1)OC)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1cnc(nc1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H26N4O3/c1-3-25-15-21(28-20(25)26)8-10-24(11-9-21)14-16-12-22-19(23-13-16)17-4-6-18(27-2)7-5-17/h4-7,12-13H,3,8-11,14-15H2,1-2H3
• InChIKey: CVRIORAVXOOHMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24635813
• LogD (pH = 7.4): 1.4991732
• Log P: 2.0699189
• 摩尔折射率: 117.1544 cm^3
• 极化性: 41.711285 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.36
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5