8-methyl-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 758259
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(CC2)C
• Canonical SMILES: CC(c1ccccc1)CN1CC2(OC1=O)CCN(CC2)C
• InChI: InChI=1S/C17H24N2O2/c1-14(15-6-4-3-5-7-15)12-19-13-17(21-16(19)20)8-10-18(2)11-9-17/h3-7,14H,8-13H2,1-2H3
• InChIKey: HQUUFBWPUDNFQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-methyl-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-methyl-3-(2-phenylpropyl)-1-oxa-3,8-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): -0.7006948
• LogD (pH = 7.4): 1.04643
• Log P: 2.193512
• 摩尔折射率: 83.0938 cm^3
• 极化性: 32.553295 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -2.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3