1-cyclopentyl-N-[3-(3-methylphenyl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 857907
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1cc(ccc1)C)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCCc1cccc(c1)C
• InChI: InChI=1S/C20H28N2O2/c1-15-6-4-7-16(12-15)8-5-11-21-20(24)17-13-19(23)22(14-17)18-9-2-3-10-18/h4,6-7,12,17-18H,2-3,5,8-11,13-14H2,1H3,(H,21,24)
• InChIKey: ANTOHIXTIBGYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[3-(3-methylphenyl)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[3-(3-methylphenyl)propyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[3-(3-methylphenyl)propyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.967424
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7652783
• LogD (pH = 7.4): 2.7652783
• Log P: 2.7652783
• 摩尔折射率: 95.3824 cm^3
• 极化性: 36.990566 Å^3
• 极化表面积: 49.41 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: 2.75
• LOG S: -3.94
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6