N-{2-[4-(dimethylamino)phenyl]ethyl}-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 479539
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1ccc(N(C)C)cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H27N3O2/c1-13(2)21-12-15(11-17(21)22)18(23)19-10-9-14-5-7-16(8-6-14)20(3)4/h5-8,13,15H,9-12H2,1-4H3,(H,19,23)
• InChIKey: SLMFQTNMUIPUFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-1-isopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-1-isopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.979303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2328675
• LogD (pH = 7.4): 1.3325815
• Log P: 1.3340133
• 摩尔折射率: 92.923 cm^3
• 极化性: 35.252464 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.66
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6