N-[(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 528294
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)CCOc1ccc(F)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)CCOc1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O2/c1-3-4-14-11-20(12-17(14)19-13(2)21)9-10-22-16-7-5-15(18)6-8-16/h5-8,14,17H,3-4,9-12H2,1-2H3,(H,19,21)/t14-,17-/m1/s1
• InChIKey: AKZFJYGPLUBETA-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[2-(4-fluorophenoxy)ethyl]-4-propylpyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.538075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.480501
• LogD (pH = 7.4): 1.2839652
• Log P: 2.3154466
• 摩尔折射率: 84.3353 cm^3
• 极化性: 32.930355 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.71
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7