(2S)-1-({3-[4-(4-fluorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 746133
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)F)c1cc(CN2[C@H](C(=O)N)CCC2)ccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccc(cc1)F
• InChI: InChI=1S/C22H21FN4O2/c23-17-8-6-15(7-9-17)18-12-20(28)26-22(25-18)16-4-1-3-14(11-16)13-27-10-2-5-19(27)21(24)29/h1,3-4,6-9,11-12,19H,2,5,10,13H2,(H2,24,29)(H,25,26,28)/t19-/m0/s1
• InChIKey: HUGNHWGQKJJMJF-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-({3-[4-(4-fluorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-({3-[4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl}methyl)pyrrolidine-2-carboxamide
• 别名: 1-{3-[4-(4-fluorophenyl)-6-oxo-1,6-dihydro-2-pyrimidinyl]benzyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.809055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12201474
• LogD (pH = 7.4): 1.7006229
• Log P: 1.8622946
• 摩尔折射率: 109.6555 cm^3
• 极化性: 41.01768 Å^3
• 极化表面积: 87.79 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: 2.37
• LOG S: -4.08
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 5