1-methanesulfonyl-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 475722
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: S(=O)(=O)(N1C(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C19H22N2O3S/c1-14-6-3-7-15(12-14)16-8-4-9-17(13-16)20-19(22)18-10-5-11-21(18)25(2,23)24/h3-4,6-9,12-13,18H,5,10-11H2,1-2H3,(H,20,22)
• InChIKey: ABPHVHYOMHIIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-methanesulfonyl-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-(methylsulfonyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.165247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6027882
• LogD (pH = 7.4): 2.6027877
• Log P: 2.6027882
• 摩尔折射率: 99.6859 cm^3
• 极化性: 39.85997 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.9
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3