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

• ChemBase编号: 744517
• 分子式: C15H22F3N3
• 平均质量: 301.3504896
• 单一同位素质量: 301.17658238
• SMILES: N1(c2c(C(F)(F)F)cccn2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)c1ncccc1C(F)(F)F)C
• InChI: InChI=1S/C15H22F3N3/c1-10(2)11-8-21(9-13(11)20(3)4)14-12(15(16,17)18)6-5-7-19-14/h5-7,10-11,13H,8-9H2,1-4H3/t11-,13+/m0/s1
• InChIKey: FVARMMBXYRYNMN-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14877468
• LogD (pH = 7.4): 1.6015655
• Log P: 3.513681
• 摩尔折射率: 78.7686 cm^3
• 极化性: 28.959015 Å^3
• 极化表面积: 19.37 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: 3.6
• LOG S: -3.46
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4