4-[(4-cyclopentylpyrimidin-2-yl)amino]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 575751
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: N1(C(=O)CC(Nc2nc(C3CCCC3)ccn2)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)Nc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C20H23FN4O/c21-16-7-3-4-14(10-16)12-25-13-17(11-19(25)26)23-20-22-9-8-18(24-20)15-5-1-2-6-15/h3-4,7-10,15,17H,1-2,5-6,11-13H2,(H,22,23,24)
• InChIKey: NRMFWHUVQVFIPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopentylpyrimidin-2-yl)amino]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 4-[(4-cyclopentylpyrimidin-2-yl)amino]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
• 别名: 4-[(4-cyclopentylpyrimidin-2-yl)amino]-1-(3-fluorobenzyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.445629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0997295
• LogD (pH = 7.4): 3.1122637
• Log P: 3.112426
• 摩尔折射率: 98.9846 cm^3
• 极化性: 37.027695 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 3.15
• LOG S: -4.47
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5