N-[(3S,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 470161
• 分子式: C18H24FN3O2S
• 平均质量: 365.4654632
• 单一同位素质量: 365.15732624
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1nc2c(cc(cc2)F)cc1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C18H24FN3O2S/c1-3-4-14-10-22(12-18(14)21-25(2,23)24)11-16-7-5-13-9-15(19)6-8-17(13)20-16/h5-9,14,18,21H,3-4,10-12H2,1-2H3/t14-,18-/m1/s1
• InChIKey: NWTLQGKIRUWBGX-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(6-fluoro-2-quinolinyl)methyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.584508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51444703
• LogD (pH = 7.4): 1.9491451
• Log P: 2.1300354
• 摩尔折射率: 95.3958 cm^3
• 极化性: 39.27052 Å^3
• 极化表面积: 62.3 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.77
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5