(3S,4R)-N,N-dimethyl-4-(propan-2-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-amine

• ChemBase编号: 831773
• 分子式: C17H25F3N2O
• 平均质量: 330.3884096
• 单一同位素质量: 330.19189809
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ccc(OC(F)(F)F)cc1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C17H25F3N2O/c1-12(2)15-10-22(11-16(15)21(3)4)9-13-5-7-14(8-6-13)23-17(18,19)20/h5-8,12,15-16H,9-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: XTOBRDPDSUXYHI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(propan-2-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[4-(trifluoromethoxy)benzyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.63472307
• LogD (pH = 7.4): 2.0103457
• Log P: 4.523512
• 摩尔折射率: 81.8227 cm^3
• 极化性: 32.73619 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: 3.78
• LOG S: -3.83
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6