8-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 478073
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C1(=O)OC2(CCN(Cc3cnc(nc3)c3cc(ccc3)C)CC2)CO1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C19H21N3O3/c1-14-3-2-4-16(9-14)17-20-10-15(11-21-17)12-22-7-5-19(6-8-22)13-24-18(23)25-19/h2-4,9-11H,5-8,12-13H2,1H3
• InChIKey: OAICOASGTPXJJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,3-dioxa-8-azaspiro[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): -0.010518912
• LogD (pH = 7.4): 1.776874
• Log P: 2.8226488
• 摩尔折射率: 104.1373 cm^3
• 极化性: 36.832565 Å^3
• 极化表面积: 64.55 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: 6
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.41
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3