6-(2-chlorophenyl)-2-(4-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 515165
• 分子式: C22H22ClN3O2
• 平均质量: 395.88198
• 单一同位素质量: 395.14005464
• SMILES: c1(nc([nH]c(=O)c1)c1ccc(CN2[C@H](CO)CCC2)cc1)c1c(Cl)cccc1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccccc1Cl
• InChI: InChI=1S/C22H22ClN3O2/c23-19-6-2-1-5-18(19)20-12-21(28)25-22(24-20)16-9-7-15(8-10-16)13-26-11-3-4-17(26)14-27/h1-2,5-10,12,17,27H,3-4,11,13-14H2,(H,24,25,28)/t17-/m0/s1
• InChIKey: JPWRHLAEDNQOBI-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.600766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24356784
• LogD (pH = 7.4): 1.3293961
• Log P: 2.3227317
• 摩尔折射率: 112.5543 cm^3
• 极化性: 42.639523 Å^3
• 极化表面积: 64.93 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: 3.22
• LOG S: -4.83
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5