3-(3-fluorophenyl)-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]propanamide

• ChemBase编号: 831722
• 分子式: C17H25FN2O3S
• 平均质量: 356.4554032
• 单一同位素质量: 356.15699189
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)CCc1cc(F)ccc1)C(C)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C)CCc1cccc(c1)F
• InChI: InChI=1S/C17H25FN2O3S/c1-12(2)15-10-20(24(3,22)23)11-16(15)19-17(21)8-7-13-5-4-6-14(18)9-13/h4-6,9,12,15-16H,7-8,10-11H2,1-3H3,(H,19,21)/t15-,16+/m1/s1
• InChIKey: ICBHLYXIHCKRKF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]propanamide
• 别名: 3-(3-fluorophenyl)-N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.741662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.514689
• LogD (pH = 7.4): 1.514689
• Log P: 1.514689
• 摩尔折射率: 90.9258 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.69
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5