[(3-fluoro-2-methylphenyl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine

• ChemBase编号: 562581
• 分子式: C17H27FN2O
• 平均质量: 294.4074832
• 单一同位素质量: 294.21074171
• SMILES: c1(c(c(F)ccc1)C)CN(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(Cc1cccc(c1C)F)C
• InChI: InChI=1S/C17H27FN2O/c1-14-16(5-4-6-17(14)18)13-19(2)11-15-7-8-20(12-15)9-10-21-3/h4-6,15H,7-13H2,1-3H3
• InChIKey: MKCHXKYANXPXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-fluoro-2-methylphenyl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• IUPAC传统名: [(3-fluoro-2-methylphenyl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• 别名: (3-fluoro-2-methylbenzyl){[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7680097
• LogD (pH = 7.4): -0.1068399
• Log P: 2.6081853
• 摩尔折射率: 86.4711 cm^3
• 极化性: 33.1713 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.62
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7