(3S,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 452539
• 分子式: C21H26F2N2O
• 平均质量: 360.4407464
• 单一同位素质量: 360.2013199
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(c(c1CN1C[C@H]([C@@H](C1)c1ccc(cc1)C)N(C)C)F)F
• InChI: InChI=1S/C21H26F2N2O/c1-14-5-7-15(8-6-14)16-11-25(13-19(16)24(2)3)12-17-20(26-4)10-9-18(22)21(17)23/h5-10,16,19H,11-13H2,1-4H3/t16-,19+/m0/s1
• InChIKey: AFMQICIOXLODNF-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2,3-difluoro-6-methoxybenzyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.80662125
• LogD (pH = 7.4): 2.3027246
• Log P: 4.1357703
• 摩尔折射率: 101.635 cm^3
• 极化性: 38.638363 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: 3.48
• LOG S: -3.79
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5