methyl 2-{1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl}acetate

• ChemBase编号: 738213
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(nc(N2CC(CC(=O)OC)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: COC(=O)CC1CCN(C1)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H21N3O3/c1-12-9-16(21-8-7-13(11-21)10-17(23)24-2)20-18(19-12)14-5-3-4-6-15(14)22/h3-6,9,13,22H,7-8,10-11H2,1-2H3
• InChIKey: NHRMQFLKOBNFNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl}acetate
• IUPAC传统名: methyl 2-{1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl}acetate
• 别名: methyl {1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl}acetate

理论计算性质

JChem

• Acid pKa: 7.347522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.82723
• LogD (pH = 7.4): 2.7702806
• Log P: 2.979337
• 摩尔折射率: 102.496 cm^3
• 极化性: 35.24856 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.6
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5