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

• ChemBase编号: 706434
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: c1(nc([nH]c(=O)c1)c1ccc(CN2C[C@H](CC2)O)cc1)c1c(Cl)cccc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccccc1Cl
• InChI: InChI=1S/C21H20ClN3O2/c22-18-4-2-1-3-17(18)19-11-20(27)24-21(23-19)15-7-5-14(6-8-15)12-25-10-9-16(26)13-25/h1-8,11,16,26H,9-10,12-13H2,(H,23,24,27)/t16-/m0/s1
• InChIKey: HPAKIRYKCCUNCW-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.54064023
• LogD (pH = 7.4): 1.1652187
• Log P: 1.9513961
• 摩尔折射率: 107.9097 cm^3
• 极化性: 40.79888 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.03186
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 2.6
• LOG S: -4.2
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2