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

• ChemBase编号: 678252
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=c1cc(C(=O)N2CCC3(CC2)C=Cc2c3cccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C20H21N3O3/c1-21-16(13-17(24)22(2)19(21)26)18(25)23-11-9-20(10-12-23)8-7-14-5-3-4-6-15(14)20/h3-8,13H,9-12H2,1-2H3
• InChIKey: DZKMOEKHPLGLLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2018069
• LogD (pH = 7.4): 1.2018073
• Log P: 1.2018073
• 摩尔折射率: 100.2999 cm^3
• 极化性: 37.14638 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.03
• 极化表面积: 64.31 Å^2
• 可自由旋转的化学键: 1