(1-{[5-chloro-2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 740539
• 分子式: C15H21ClN2O
• 平均质量: 280.79304
• 单一同位素质量: 280.13424098
• SMILES: c1(CN2CC(CC2)CN)c(ccc(c1)Cl)OCC=C
• Canonical SMILES: C=CCOc1ccc(cc1CN1CCC(C1)CN)Cl
• InChI: InChI=1S/C15H21ClN2O/c1-2-7-19-15-4-3-14(16)8-13(15)11-18-6-5-12(9-17)10-18/h2-4,8,12H,1,5-7,9-11,17H2
• InChIKey: LKZILSQALKEWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-chloro-2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[5-chloro-2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-3-yl)methanamine
• 别名: ({1-[2-(allyloxy)-5-chlorobenzyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2115765
• LogD (pH = 7.4): -0.38814136
• Log P: 2.3610325
• 摩尔折射率: 80.5314 cm^3
• 极化性: 31.514174 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.47
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 6