2-ethyl-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 682432
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCCOc1ccccc1)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)CCCOc1ccccc1
• InChI: InChI=1S/C20H28N2O3/c1-2-21-16-20(15-19(21)24)10-12-22(13-11-20)18(23)9-6-14-25-17-7-4-3-5-8-17/h3-5,7-8H,2,6,9-16H2,1H3
• InChIKey: DKHCJDIPAZHBCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2564236
• LogD (pH = 7.4): 1.256424
• Log P: 1.256424
• 摩尔折射率: 96.9855 cm^3
• 极化性: 37.74881 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.83
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6