1-cyclopentyl-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 609363
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)CC(C(=O)N(CCCc2n(ccn2)C)C)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)N(CCCc1nccn1C)C
• InChI: InChI=1S/C18H28N4O2/c1-20-11-9-19-16(20)8-5-10-21(2)18(24)14-12-17(23)22(13-14)15-6-3-4-7-15/h9,11,14-15H,3-8,10,12-13H2,1-2H3
• InChIKey: BEIYVADIMFSQTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28721225
• LogD (pH = 7.4): 0.40779844
• Log P: 0.44634968
• 摩尔折射率: 92.5148 cm^3
• 极化性: 35.65888 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.06
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6