1-[5-({[2-(1-hydroxycyclopentyl)ethyl](methyl)amino}methyl)-1-methyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase编号: 689999
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: c1(cn(c(c1)CN(CCC1(O)CCCC1)C)C)C(=O)C
• Canonical SMILES: CN(Cc1cc(cn1C)C(=O)C)CCC1(O)CCCC1
• InChI: InChI=1S/C16H26N2O2/c1-13(19)14-10-15(18(3)11-14)12-17(2)9-8-16(20)6-4-5-7-16/h10-11,20H,4-9,12H2,1-3H3
• InChIKey: USOYGBIOVZPMMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[2-(1-hydroxycyclopentyl)ethyl](methyl)amino}methyl)-1-methyl-1H-pyrrol-3-yl]ethan-1-one
• IUPAC传统名: 1-[5-({[2-(1-hydroxycyclopentyl)ethyl](methyl)amino}methyl)-1-methylpyrrol-3-yl]ethanone
• 别名: 1-(5-{[[2-(1-hydroxycyclopentyl)ethyl](methyl)amino]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.712341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.68783796
• LogD (pH = 7.4): 0.96600544
• Log P: 1.3441797
• 摩尔折射率: 81.997 cm^3
• 极化性: 31.52263 Å^3
• 极化表面积: 45.47 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: 1.28
• LOG S: -1.32
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 6