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

• ChemBase编号: 553600
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccc(c3ccc(cc3)O)cc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(cc1)c1ccc(cc1)O
• InChI: InChI=1S/C22H24N2O4/c1-2-23-15-22(28-21(23)27)11-13-24(14-12-22)20(26)18-5-3-16(4-6-18)17-7-9-19(25)10-8-17/h3-10,25H,2,11-15H2,1H3
• InChIKey: OTCCPPIZTYYROA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[4-(4-hydroxyphenyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[4-(4-hydroxyphenyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(4'-hydroxybiphenyl-4-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.834586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5969214
• LogD (pH = 7.4): 2.5953574
• Log P: 2.5969417
• 摩尔折射率: 106.062 cm^3
• 极化性: 41.719723 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.17
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3