1-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylpyrimidin-5-yl}ethan-1-one

• ChemBase编号: 462134
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(N2CC(c3c(C)cccc3)(CC2)O)nc(c(cn1)C(=O)C)C
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)c1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C18H21N3O2/c1-12-6-4-5-7-16(12)18(23)8-9-21(11-18)17-19-10-15(14(3)22)13(2)20-17/h4-7,10,23H,8-9,11H2,1-3H3
• InChIKey: LWOQGIXVEUIUHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylpyrimidin-5-yl}ethan-1-one
• IUPAC传统名: 1-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylpyrimidin-5-yl}ethanone
• 别名: 1-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylpyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 13.656454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.944103
• LogD (pH = 7.4): 1.9453301
• Log P: 1.9453461
• 摩尔折射率: 90.4935 cm^3
• 极化性: 33.791424 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.82
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3