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

• ChemBase编号: 753088
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC2(c3c(CC2)cccc3)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C21H24N2O3/c1-26-18-7-4-12-23(20(18)25)15-19(24)22-13-10-21(11-14-22)9-8-16-5-2-3-6-17(16)21/h2-7,12H,8-11,13-15H2,1H3
• InChIKey: YGTWPKNVWXRZBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.291206
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8458656
• LogD (pH = 7.4): 1.8458656
• Log P: 1.8458656
• 摩尔折射率: 101.8605 cm^3
• 极化性: 38.31319 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.21
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3