4,6-dimethyl-3-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 738463
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C21H22N2O2/c1-14-13-15(2)22-19(24)18(14)20(25)23-11-9-21(10-12-23)8-7-16-5-3-4-6-17(16)21/h3-8,13H,9-12H2,1-2H3,(H,22,24)
• InChIKey: ALWNWOVUKMGEEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.033966
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.031657
• LogD (pH = 7.4): 2.0315692
• Log P: 2.0316586
• 摩尔折射率: 101.4526 cm^3
• 极化性: 37.530376 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.4
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 1