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

• ChemBase编号: 762143
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: c1(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)cc(=O)n(cc1)C
• Canonical SMILES: O=C(c1ccn(c(=O)c1)C)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C20H20N2O2/c1-21-11-7-16(14-18(21)23)19(24)22-12-9-20(10-13-22)8-6-15-4-2-3-5-17(15)20/h2-8,11,14H,9-10,12-13H2,1H3
• InChIKey: DVFBCMSMHBCBHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6577104
• LogD (pH = 7.4): 1.6577115
• Log P: 1.6577115
• 摩尔折射率: 96.1731 cm^3
• 极化性: 35.687145 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 1.8
• LOG S: -3.07
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 1