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

• ChemBase编号: 527682
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(C(=O)N2CCC3(c4c(CC3)cccc4)CC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C21H24N2O2/c1-2-22-12-8-17(15-19(22)24)20(25)23-13-10-21(11-14-23)9-7-16-5-3-4-6-18(16)21/h3-6,8,12,15H,2,7,9-11,13-14H2,1H3
• InChIKey: XRYGYKOUNWSALL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.29374
• LogD (pH = 7.4): 2.293741
• Log P: 2.2937412
• 摩尔折射率: 99.8051 cm^3
• 极化性: 37.620045 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.9
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2