3-methyl-7-{[4-(2-methylpropyl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 499500
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C1(=O)N(CC2(O1)CN(Cc1ccc(CC(C)C)cc1)CCC2)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC2(C1)OC(=O)N(C2)C)C
• InChI: InChI=1S/C19H28N2O2/c1-15(2)11-16-5-7-17(8-6-16)12-21-10-4-9-19(14-21)13-20(3)18(22)23-19/h5-8,15H,4,9-14H2,1-3H3
• InChIKey: RTJWHQIUTWAVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{[4-(2-methylpropyl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-{[4-(2-methylpropyl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-(4-isobutylbenzyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2875037
• LogD (pH = 7.4): 3.0423965
• Log P: 3.6868587
• 摩尔折射率: 92.4382 cm^3
• 极化性: 36.15834 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.7
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4