3-methyl-7-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 454419
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cnc(nc1)c1c(C)cccc1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C20H24N4O2/c1-15-6-3-4-7-17(15)18-21-10-16(11-22-18)12-24-9-5-8-20(14-24)13-23(2)19(25)26-20/h3-4,6-7,10-11H,5,8-9,12-14H2,1-2H3
• InChIKey: LHUHZPILSMAAOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Log P: 2.818514
• 摩尔折射率: 110.763 cm^3
• 极化性: 39.11752 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5624877
• LogD (pH = 7.4): 2.293142

Provided by Chembridge

• Log P: 2.44
• LOG S: -2.85
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0