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

• ChemBase编号: 699248
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: O=c1cc(C(=O)N2CCC3(CC2)C(O)Cc2c3cccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C20H23N3O4/c1-21-15(12-17(25)22(2)19(21)27)18(26)23-9-7-20(8-10-23)14-6-4-3-5-13(14)11-16(20)24/h3-6,12,16,24H,7-11H2,1-2H3
• InChIKey: IGCDXCBEFGKXBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.484296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25021753
• LogD (pH = 7.4): 0.25021785
• Log P: 0.25021788
• 摩尔折射率: 100.6988 cm^3
• 极化性: 37.88888 Å^3
• 极化表面积: 81.16 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.09
• 极化表面积: 84.54 Å^2
• 可自由旋转的化学键: 1