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

• ChemBase编号: 777218
• 分子式: C15H20F3N3
• 平均质量: 299.3346096
• 单一同位素质量: 299.16093232
• SMILES: N1(c2cc(C(F)(F)F)ccn2)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)c1nccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C15H20F3N3/c1-20(2)13-9-21(8-12(13)10-3-4-10)14-7-11(5-6-19-14)15(16,17)18/h5-7,10,12-13H,3-4,8-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: JGIIPBDXMDQXIU-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.7
• 极化表面积: 19.37 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.42230156
• LogD (pH = 7.4): 1.088278
• Log P: 3.0499551
• 摩尔折射率: 76.9664 cm^3
• 极化性: 28.251747 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4