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

• ChemBase编号: 666072
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C)CCOc1ccccc1
• Canonical SMILES: CN1CCC2(CC1)CN(C(=O)O2)CCOc1ccccc1
• InChI: InChI=1S/C16H22N2O3/c1-17-9-7-16(8-10-17)13-18(15(19)21-16)11-12-20-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3
• InChIKey: FXWYCLFSXAFXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-methyl-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-methyl-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4347523
• LogD (pH = 7.4): 0.31237248
• Log P: 1.4594544
• 摩尔折射率: 79.8068 cm^3
• 极化性: 31.395004 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.43
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4