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

• ChemBase编号: 566898
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC2(c3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C21H24N2O2/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/h3-6,13H,7-12H2,1-2H3,(H,22,24)
• InChIKey: LNLLDDQKBAXQAO-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.3108785
• LogD (pH = 7.4): 2.310791
• Log P: 2.3108802
• 摩尔折射率: 100.336 cm^3
• 极化性: 37.620045 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: 2.93
• LOG S: -4.15
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 1