3-tert-butyl-1-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}urea

• ChemBase编号: 630318
• 分子式: C16H22FN3O2
• 平均质量: 307.3631832
• 单一同位素质量: 307.16960518
• SMILES: N1(C(=O)CC(NC(=O)NC(C)(C)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC(C)(C)C)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C16H22FN3O2/c1-16(2,3)19-15(22)18-13-8-14(21)20(10-13)9-11-5-4-6-12(17)7-11/h4-7,13H,8-10H2,1-3H3,(H2,18,19,22)
• InChIKey: IAMXCVNTSQGTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}urea
• IUPAC传统名: 3-tert-butyl-1-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}urea
• 别名: N-(tert-butyl)-N'-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]urea

理论计算性质

JChem

• Acid pKa: 14.183839
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2483006
• LogD (pH = 7.4): 1.2483006
• Log P: 1.2483007
• 摩尔折射率: 81.6714 cm^3
• 极化性: 31.265497 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.8
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4