5-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 677429
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(Cc2cc(CO)ccc2)CC1)C
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H23N3O4/c1-21-18(25)16(10-20-19(21)26)9-17(24)22-6-5-14(11-22)7-13-3-2-4-15(8-13)12-23/h2-4,8,10,14,23H,5-7,9,11-12H2,1H3,(H,20,26)
• InChIKey: AEKNSOGFIIGUBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-(2-{3-[3-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-2-oxoethyl)-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.558016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.110461324
• LogD (pH = 7.4): 0.11016685
• Log P: 0.11046514
• 摩尔折射率: 96.6296 cm^3
• 极化性: 36.84526 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.75
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 5