(3R,4S)-4-cyclopropyl-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-amine

• ChemBase编号: 569584
• 分子式: C13H16F3N3
• 平均质量: 271.2814496
• 单一同位素质量: 271.12963219
• SMILES: N1(c2nc(C(F)(F)F)ccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C13H16F3N3/c14-13(15,16)11-2-1-3-12(18-11)19-6-9(8-4-5-8)10(17)7-19/h1-3,8-10H,4-7,17H2/t9-,10+/m1/s1
• InChIKey: AUFXZHSSFDLLFF-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[6-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinamine

理论计算性质

JChem

• 摩尔折射率: 66.5251 cm^3
• 极化性: 24.620842 Å^3
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39304867
• LogD (pH = 7.4): 0.26047796
• Log P: 2.620177

Provided by Chembridge

• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.37