3-methyl-7-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 831180
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cnc(c3c4c(ccc3)cccc4)nc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C22H22N4O2/c1-25-14-22(28-21(25)27)9-10-26(15-22)13-16-11-23-20(24-12-16)19-8-4-6-17-5-2-3-7-18(17)19/h2-8,11-12H,9-10,13-15H2,1H3
• InChIKey: VLXJWKYWPAONLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-{[2-(1-naphthyl)-5-pyrimidinyl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5764599
• LogD (pH = 7.4): 2.31013
• Log P: 2.8440335
• 摩尔折射率: 117.5274 cm^3
• 极化性: 43.04364 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.33
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3