(3R,4S)-1-(5-chloro-3-fluoropyridin-2-yl)-4-propylpyrrolidin-3-amine

• ChemBase编号: 782221
• 分子式: C12H17ClFN3
• 平均质量: 257.7348832
• 单一同位素质量: 257.10950346
• SMILES: N1(c2ncc(cc2F)Cl)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1ncc(cc1F)Cl
• InChI: InChI=1S/C12H17ClFN3/c1-2-3-8-6-17(7-11(8)15)12-10(14)4-9(13)5-16-12/h4-5,8,11H,2-3,6-7,15H2,1H3/t8-,11-/m0/s1
• InChIKey: RBOYNUDMUBPHJP-KWQFWETISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(5-chloro-3-fluoropyridin-2-yl)-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(5-chloro-3-fluoropyridin-2-yl)-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(5-chloro-3-fluoropyridin-2-yl)-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28907117
• LogD (pH = 7.4): 0.35838667
• Log P: 2.7245004
• 摩尔折射率: 67.7992 cm^3
• 极化性: 25.828127 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.16
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 3