[(2,3-difluoro-6-methoxyphenyl)methyl](methyl)[(1-methylpyrrolidin-2-yl)methyl]amine

• ChemBase编号: 552678
• 分子式: C15H22F2N2O
• 平均质量: 284.3447864
• 单一同位素质量: 284.17001977
• SMILES: c1(c(c(ccc1OC)F)F)CN(CC1N(CCC1)C)C
• Canonical SMILES: COc1ccc(c(c1CN(CC1CCCN1C)C)F)F
• InChI: InChI=1S/C15H22F2N2O/c1-18(9-11-5-4-8-19(11)2)10-12-14(20-3)7-6-13(16)15(12)17/h6-7,11H,4-5,8-10H2,1-3H3
• InChIKey: KMFKCBOMYDMMTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluoro-6-methoxyphenyl)methyl](methyl)[(1-methylpyrrolidin-2-yl)methyl]amine
• IUPAC传统名: [(2,3-difluoro-6-methoxyphenyl)methyl](methyl)[(1-methylpyrrolidin-2-yl)methyl]amine
• 别名: (2,3-difluoro-6-methoxybenzyl)methyl[(1-methylpyrrolidin-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7740697
• LogD (pH = 7.4): 0.7228243
• Log P: 2.5265841
• 摩尔折射率: 76.727 cm^3
• 极化性: 29.232237 Å^3
• 极化表面积: 15.71 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: 2.53
• LOG S: -2.43
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5