1-cyclopentyl-3-({1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase编号: 413203
• 分子式: C19H28FN3O
• 平均质量: 333.4435232
• 单一同位素质量: 333.22164075
• SMILES: C(=O)(NC1CCCC1)NCC1CN(Cc2cc(c(cc2)C)F)CC1
• Canonical SMILES: O=C(NC1CCCC1)NCC1CCN(C1)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C19H28FN3O/c1-14-6-7-15(10-18(14)20)12-23-9-8-16(13-23)11-21-19(24)22-17-4-2-3-5-17/h6-7,10,16-17H,2-5,8-9,11-13H2,1H3,(H2,21,22,24)
• InChIKey: DBLMGXFEUMZNIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-({1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)urea
• IUPAC传统名: 1-cyclopentyl-3-({1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)urea
• 别名: N-cyclopentyl-N'-{[1-(3-fluoro-4-methylbenzyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 14.646288
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.1579032
• LogD (pH = 7.4): 1.927685
• Log P: 2.9032116
• 摩尔折射率: 94.7887 cm^3
• 极化性: 36.257355 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: 2.86
• LOG S: -4.07
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5