(3S,4R)-1-{[4-(difluoromethoxy)phenyl]methyl}-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 371548
• 分子式: C21H26F2N2O
• 平均质量: 360.4407464
• 单一同位素质量: 360.2013199
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ccc(OC(F)F)cc1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: FC(Oc1ccc(cc1)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)F
• InChI: InChI=1S/C21H26F2N2O/c1-15-4-8-17(9-5-15)19-13-25(14-20(19)24(2)3)12-16-6-10-18(11-7-16)26-21(22)23/h4-11,19-21H,12-14H2,1-3H3/t19-,20+/m0/s1
• InChIKey: BYXRAGXLUNKZNG-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[4-(difluoromethoxy)phenyl]methyl}-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-{[4-(difluoromethoxy)phenyl]methyl}-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[4-(difluoromethoxy)benzyl]-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): 1.1053522
• LogD (pH = 7.4): 2.5059814
• Log P: 4.777125
• 摩尔折射率: 101.2111 cm^3
• 极化性: 38.708263 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.83
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6