N-[(3S,4R)-4-propyl-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 660427
• 分子式: C16H23F3N2O2S
• 平均质量: 364.4262296
• 单一同位素质量: 364.14323365
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1c(C(F)(F)F)cccc1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H23F3N2O2S/c1-3-6-13-10-21(11-15(13)20-24(2,22)23)9-12-7-4-5-8-14(12)16(17,18)19/h4-5,7-8,13,15,20H,3,6,9-11H2,1-2H3/t13-,15-/m1/s1
• InChIKey: CRMXPZSXPVWFLS-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.58633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7118666
• LogD (pH = 7.4): 2.313624
• Log P: 2.6260555
• 摩尔折射率: 87.754 cm^3
• 极化性: 34.09756 Å^3
• 极化表面积: 49.41 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: 2.87
• LOG S: -3.3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6