1-(2-methylphenyl)-3-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}urea

• ChemBase编号: 667494
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: C(=O)(Nc1c(C)cccc1)NCC1(N2CCCC2)CCCC1
• Canonical SMILES: O=C(Nc1ccccc1C)NCC1(CCCC1)N1CCCC1
• InChI: InChI=1S/C18H27N3O/c1-15-8-2-3-9-16(15)20-17(22)19-14-18(10-4-5-11-18)21-12-6-7-13-21/h2-3,8-9H,4-7,10-14H2,1H3,(H2,19,20,22)
• InChIKey: HKWSAWDUVOYUFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-3-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}urea
• IUPAC传统名: 1-(2-methylphenyl)-3-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}urea
• 别名: N-(2-methylphenyl)-N'-[(1-pyrrolidin-1-ylcyclopentyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.768338
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.073103026
• LogD (pH = 7.4): 1.19509
• Log P: 3.3174207
• 摩尔折射率: 91.3985 cm^3
• 极化性: 34.755344 Å^3
• 极化表面积: 44.37 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: 3.55
• LOG S: -4.43
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4