5-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 488187
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H21N3O4/c1-20-10-15(16(23)19-18(20)25)17(24)21-7-6-14(9-21)8-12-2-4-13(11-22)5-3-12/h2-5,10,14,22H,6-9,11H2,1H3,(H,19,23,25)
• InChIKey: BLMXMVALLJPSPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.976134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17768723
• LogD (pH = 7.4): 0.1665873
• Log P: 0.17783083
• 摩尔折射率: 92.0804 cm^3
• 极化性: 35.011673 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.32
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 4