8-(2-hydroxy-4-methylbenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 822506
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(C(=O)N2CCC3(NC(=O)C(C3)c3ccccc3)CC2)c(cc(cc1)C)O
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)C(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C22H24N2O3/c1-15-7-8-17(19(25)13-15)21(27)24-11-9-22(10-12-24)14-18(20(26)23-22)16-5-3-2-4-6-16/h2-8,13,18,25H,9-12,14H2,1H3,(H,23,26)
• InChIKey: QSZJPFWSTNNKSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-hydroxy-4-methylbenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-hydroxy-4-methylbenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-hydroxy-4-methylbenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Log P: 2.9886806
• 摩尔折射率: 104.2319 cm^3
• 极化性: 39.60641 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 8.278264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9879625
• LogD (pH = 7.4): 2.9351044

Provided by Chembridge

• Log P: 1.4
• LOG S: -2.47
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2