2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]acetamide

• ChemBase编号: 332469
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N[C@@H]1[C@H](Cc2ccc(F)cc2)CCC1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)N[C@H]1CCC[C@H]1Cc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O2/c1-12-17(20(26)23-13(2)22-12)11-19(25)24-18-5-3-4-15(18)10-14-6-8-16(21)9-7-14/h6-9,15,18H,3-5,10-11H2,1-2H3,(H,24,25)(H,22,23,26)/t15-,18-/m0/s1
• InChIKey: XABLCURGGPRUJE-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.217195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0702538
• LogD (pH = 7.4): 2.0645363
• Log P: 2.070349
• 摩尔折射率: 98.3084 cm^3
• 极化性: 37.23 Å^3
• 极化表面积: 70.56 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: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.07
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5