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

• ChemBase编号: 828829
• 分子式: C15H22F3N3O2S
• 平均质量: 365.4142896
• 单一同位素质量: 365.13848262
• SMILES: S(=O)(=O)(N[C@@H]1CN(c2nc(cc(C(F)(F)F)c2)C)C[C@H]1CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C15H22F3N3O2S/c1-4-5-11-8-21(9-13(11)20-24(3,22)23)14-7-12(15(16,17)18)6-10(2)19-14/h6-7,11,13,20H,4-5,8-9H2,1-3H3/t11-,13-/m1/s1
• InChIKey: LACYZQRCQLYKRX-DGCLKSJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.502364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0151948
• LogD (pH = 7.4): 2.190347
• Log P: 2.3008578
• 摩尔折射率: 86.388 cm^3
• 极化性: 32.849606 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.47
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5