8-(2-hydroxybenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 858771
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)c1c(O)cccc1)CC2)C
• Canonical SMILES: Oc1ccccc1C(=O)N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-23-20(26)18(16-7-3-2-4-8-16)15-22(23)11-13-24(14-12-22)21(27)17-9-5-6-10-19(17)25/h2-10,18,25H,11-15H2,1H3
• InChIKey: HZRIJCYAGYEBTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.176082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6980271
• LogD (pH = 7.4): 2.632214
• Log P: 2.6989353
• 摩尔折射率: 104.0874 cm^3
• 极化性: 39.683094 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.98
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2