1-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea

• ChemBase编号: 546071
• 分子式: C18H28FN3O
• 平均质量: 321.4328232
• 单一同位素质量: 321.22164075
• SMILES: c1(c(c(ccc1CN1CC(CNC(=O)NC(C)C)CC1)C)F)C
• Canonical SMILES: CC(NC(=O)NCC1CCN(C1)Cc1ccc(c(c1C)F)C)C
• InChI: InChI=1S/C18H28FN3O/c1-12(2)21-18(23)20-9-15-7-8-22(10-15)11-16-6-5-13(3)17(19)14(16)4/h5-6,12,15H,7-11H2,1-4H3,(H2,20,21,23)
• InChIKey: QPXHEMQXUPKIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC传统名: 1-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-isopropylurea
• 别名: N-{[1-(3-fluoro-2,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}-N'-isopropylurea

理论计算性质

JChem

• Acid pKa: 14.675616
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.120941706
• LogD (pH = 7.4): 1.6095248
• Log P: 2.835314
• 摩尔折射率: 92.5841 cm^3
• 极化性: 35.06841 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.85
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5