N3-methyl-N1-[4-methyl-3-(propan-2-yl)phenyl]pyrrolidine-1,3-dicarboxamide

• ChemBase编号: 704370
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(N1CC(C(=O)NC)CC1)Nc1cc(c(cc1)C)C(C)C
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)Nc1ccc(c(c1)C(C)C)C
• InChI: InChI=1S/C17H25N3O2/c1-11(2)15-9-14(6-5-12(15)3)19-17(22)20-8-7-13(10-20)16(21)18-4/h5-6,9,11,13H,7-8,10H2,1-4H3,(H,18,21)(H,19,22)
• InChIKey: FWDCLJWXXWBNLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-N1-[4-methyl-3-(propan-2-yl)phenyl]pyrrolidine-1,3-dicarboxamide
• IUPAC传统名: N1-(3-isopropyl-4-methylphenyl)-N3-methylpyrrolidine-1,3-dicarboxamide
• 别名: N~1~-(3-isopropyl-4-methylphenyl)-N~3~-methylpyrrolidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.773477
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2843761
• LogD (pH = 7.4): 2.2843761
• Log P: 2.2843761
• 摩尔折射率: 88.9689 cm^3
• 极化性: 33.24202 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.73
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3