N-[(3S,4R)-4-propyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 788869
• 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]1[C@@H](CN(C1)Cc1cnc(C(F)(F)F)cc1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C15H22F3N3O2S/c1-3-4-12-9-21(10-13(12)20-24(2,22)23)8-11-5-6-14(19-7-11)15(16,17)18/h5-7,12-13,20H,3-4,8-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: ZMCDYFNHJMWGCG-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5862665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.110552534
• LogD (pH = 7.4): 1.4867803
• Log P: 1.7942333
• 摩尔折射率: 85.2251 cm^3
• 极化性: 33.27326 Å^3
• 极化表面积: 62.3 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.37
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6