1-cyclopentyl-N-{2-[4-(dimethylamino)phenyl]ethyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 608397
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1ccc(N(C)C)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H29N3O2/c1-22(2)17-9-7-15(8-10-17)11-12-21-20(25)16-13-19(24)23(14-16)18-5-3-4-6-18/h7-10,16,18H,3-6,11-14H2,1-2H3,(H,21,25)
• InChIKey: OVSNVBVOICNWLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.947229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8141862
• LogD (pH = 7.4): 1.9139005
• Log P: 1.9153322
• 摩尔折射率: 100.1688 cm^3
• 极化性: 38.20693 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: 1.95
• LOG S: -3.37
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6