[(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)[(1-methylpyrrolidin-3-yl)methyl]amine

• ChemBase编号: 670787
• 分子式: C16H25FN2O2
• 平均质量: 296.3803032
• 单一同位素质量: 296.19000627
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN(CC1CN(CC1)C)C
• Canonical SMILES: COc1cc(CN(CC2CCN(C2)C)C)c(cc1OC)F
• InChI: InChI=1S/C16H25FN2O2/c1-18-6-5-12(9-18)10-19(2)11-13-7-15(20-3)16(21-4)8-14(13)17/h7-8,12H,5-6,9-11H2,1-4H3
• InChIKey: OVMBETNXCRPVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)[(1-methylpyrrolidin-3-yl)methyl]amine
• IUPAC传统名: [(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)[(1-methylpyrrolidin-3-yl)methyl]amine
• 别名: (2-fluoro-4,5-dimethoxybenzyl)methyl[(1-methylpyrrolidin-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7057846
• LogD (pH = 7.4): -0.48357084
• Log P: 1.826397
• 摩尔折射率: 83.3128 cm^3
• 极化性: 32.072964 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.2
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6