3-ethyl-1-{[1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 342074
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(Cc2c3c(ccc2)cccc3)CC(CNC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)NCC1CCN(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H25N3O/c1-2-20-19(23)21-12-15-10-11-22(13-15)14-17-8-5-7-16-6-3-4-9-18(16)17/h3-9,15H,2,10-14H2,1H3,(H2,20,21,23)
• InChIKey: KMAOCIAICCIUIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{[1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 3-ethyl-1-{[1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]methyl}urea
• 别名: N-ethyl-N'-{[1-(1-naphthylmethyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 15.440721
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.1569278
• LogD (pH = 7.4): 0.09448655
• Log P: 2.238671
• 摩尔折射率: 94.3167 cm^3
• 极化性: 37.59645 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: 2.61
• LOG S: -3.7
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5