2-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-(4-methoxyphenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 672321
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)OC)c1ccc(CN2C[C@@H](CC2)O)cc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CC[C@H](C1)O
• InChI: InChI=1S/C22H23N3O3/c1-28-19-8-6-16(7-9-19)20-12-21(27)24-22(23-20)17-4-2-15(3-5-17)13-25-11-10-18(26)14-25/h2-9,12,18,26H,10-11,13-14H2,1H3,(H,23,24,27)/t18-/m1/s1
• InChIKey: HWLQGUIWURBTHA-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-(4-methoxyphenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-(4-methoxyphenyl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-(4-methoxyphenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.193262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3065907
• LogD (pH = 7.4): 0.40397498
• Log P: 1.2914615
• 摩尔折射率: 109.5681 cm^3
• 极化性: 41.440285 Å^3
• 极化表面积: 74.16 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: 2
• Log P: 2.16
• LOG S: -3.79
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5