(3S,4R)-N,N-dimethyl-4-(propan-2-yl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 373585
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C17H23F3N2O/c1-11(2)14-9-22(10-15(14)21(3)4)16(23)12-5-7-13(8-6-12)17(18,19)20/h5-8,11,14-15H,9-10H2,1-4H3/t14-,15+/m0/s1
• InChIKey: RDIJCRCROROLRS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(propan-2-yl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.09325987
• LogD (pH = 7.4): 1.6536902
• Log P: 3.3268445
• 摩尔折射率: 85.0552 cm^3
• 极化性: 31.555079 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.67
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4