N-[(3S,4R)-1-[3-(3-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 532547
• 分子式: C17H25FN2O3S
• 平均质量: 356.4554032
• 单一同位素质量: 356.15699189
• SMILES: S(=O)(=O)(N[C@@H]1CN(C(=O)CCc2cc(F)ccc2)C[C@H]1CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C17H25FN2O3S/c1-3-5-14-11-20(12-16(14)19-24(2,22)23)17(21)9-8-13-6-4-7-15(18)10-13/h4,6-7,10,14,16,19H,3,5,8-9,11-12H2,1-2H3/t14-,16-/m1/s1
• InChIKey: OTAXVDPHHQGOFG-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[3-(3-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[3-(3-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[3-(3-fluorophenyl)propanoyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.535799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6722349
• LogD (pH = 7.4): 1.6719573
• Log P: 1.6722386
• 摩尔折射率: 90.9782 cm^3
• 极化性: 36.08795 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.92
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6