(3R,4S)-1-[2-(difluoromethoxy)benzoyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 450929
• 分子式: C15H20F2N2O2
• 平均质量: 298.3283064
• 单一同位素质量: 298.14928433
• SMILES: N1(C(=O)c2c(OC(F)F)cccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccccc1OC(F)F
• InChI: InChI=1S/C15H20F2N2O2/c1-2-5-10-8-19(9-12(10)18)14(20)11-6-3-4-7-13(11)21-15(16)17/h3-4,6-7,10,12,15H,2,5,8-9,18H2,1H3/t10-,12-/m0/s1
• InChIKey: LYHLEKNWXGFLFI-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[2-(difluoromethoxy)benzoyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[2-(difluoromethoxy)benzoyl]-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[2-(difluoromethoxy)benzoyl]-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): -0.4199273
• LogD (pH = 7.4): 0.57808965
• Log P: 2.5600042
• 摩尔折射率: 75.5367 cm^3
• 极化性: 28.850346 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.8
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5