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

• ChemBase编号: 316558
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(CC)cccc1)CC2)C
• Canonical SMILES: CCc1ccccc1CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H24N2O2/c1-3-14-6-4-5-7-15(14)12-19-10-8-17(9-11-19)13-18(2)16(20)21-17/h4-7H,3,8-13H2,1-2H3
• InChIKey: SPQZPMXBJXHJNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-ethylphenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2-ethylphenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-ethylbenzyl)-3-methyl-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): -0.6442721
• LogD (pH = 7.4): 0.99678504
• Log P: 2.497868
• 摩尔折射率: 83.5094 cm^3
• 极化性: 32.47339 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: 2.98
• LOG S: -2.84
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3