5-oxo-1-[4-(propan-2-yl)phenyl]-N-[3-(pyridin-2-yl)propyl]pyrrolidine-3-carboxamide

• ChemBase编号: 471527
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1ncccc1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCCCc1ccccn1
• InChI: InChI=1S/C22H27N3O2/c1-16(2)17-8-10-20(11-9-17)25-15-18(14-21(25)26)22(27)24-13-5-7-19-6-3-4-12-23-19/h3-4,6,8-12,16,18H,5,7,13-15H2,1-2H3,(H,24,27)
• InChIKey: JPVSGNRHRPIQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-[4-(propan-2-yl)phenyl]-N-[3-(pyridin-2-yl)propyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-isopropylphenyl)-5-oxo-N-[3-(pyridin-2-yl)propyl]pyrrolidine-3-carboxamide
• 别名: 1-(4-isopropylphenyl)-5-oxo-N-[3-(2-pyridinyl)propyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.307044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4089875
• LogD (pH = 7.4): 2.455734
• Log P: 2.4563663
• 摩尔折射率: 105.3157 cm^3
• 极化性: 40.87651 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.64
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7