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

• ChemBase编号: 624214
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(nc(cc(=O)[nH]1)Cc1cc(F)ccc1)c1ccc(CN2C[C@@H](CC2)N)cc1
• Canonical SMILES: N[C@@H]1CCN(C1)Cc1ccc(cc1)c1nc(Cc2cccc(c2)F)cc(=O)[nH]1
• InChI: InChI=1S/C22H23FN4O/c23-18-3-1-2-16(10-18)11-20-12-21(28)26-22(25-20)17-6-4-15(5-7-17)13-27-9-8-19(24)14-27/h1-7,10,12,19H,8-9,11,13-14,24H2,(H,25,26,28)/t19-/m1/s1
• InChIKey: YIZMTIMYOBIKJF-LJQANCHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.763308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6765257
• LogD (pH = 7.4): 0.3995085
• Log P: 1.5935596
• 摩尔折射率: 109.7338 cm^3
• 极化性: 41.25691 Å^3
• 极化表面积: 70.72 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: 2.31
• LOG S: -3.93
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5