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

• ChemBase编号: 599409
• 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(Cc1cc(ccc1)C)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1cccc(c1)C
• InChI: InChI=1S/C17H24N2O2/c1-3-19-13-17(21-16(19)20)7-9-18(10-8-17)12-15-6-4-5-14(2)11-15/h4-6,11H,3,7-10,12-13H2,1-2H3
• InChIKey: JUYHCXTZBRYYIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(3-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[(3-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-(3-methylbenzyl)-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): -0.6165766
• LogD (pH = 7.4): 1.0882068
• Log P: 2.4101074
• 摩尔折射率: 83.657 cm^3
• 极化性: 32.47401 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