3-ethyl-8-[4-(4-methylphenyl)-4-oxobutyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 388875
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)CCCC(=O)c1ccc(cc1)C)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)CCCC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H28N2O3/c1-3-22-15-20(25-19(22)24)10-13-21(14-11-20)12-4-5-18(23)17-8-6-16(2)7-9-17/h6-9H,3-5,10-15H2,1-2H3
• InChIKey: GSYSPQCKTFUCHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[4-(4-methylphenyl)-4-oxobutyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[4-(4-methylphenyl)-4-oxobutyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[4-(4-methylphenyl)-4-oxobutyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.487196
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20402674
• LogD (pH = 7.4): 1.5700736
• Log P: 2.4435306
• 摩尔折射率: 98.4005 cm^3
• 极化性: 38.05469 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.36
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6