1-(5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 693850
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: c1(cn(c(c1)CN1CC(CC1)COC)C)C(=O)C
• Canonical SMILES: COCC1CCN(C1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C14H22N2O2/c1-11(17)13-6-14(15(2)8-13)9-16-5-4-12(7-16)10-18-3/h6,8,12H,4-5,7,9-10H2,1-3H3
• InChIKey: OASLGJQPRWMERK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.896891
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.708179
• LogD (pH = 7.4): 0.050248295
• Log P: 0.7146263
• 摩尔折射率: 73.1302 cm^3
• 极化性: 27.912254 Å^3
• 极化表面积: 34.47 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: 3
• 质子供体: 0
• Log P: 0.05
• LOG S: -0.06
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 5