N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 671612
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(=O)C(C(=O)N(CCN(C2CCCC2)C)C)CCN1c1ccccc1
• Canonical SMILES: CN(C(=O)C1CCN(C1=O)c1ccccc1)CCN(C1CCCC1)C
• InChI: InChI=1S/C20H29N3O2/c1-21(16-8-6-7-9-16)14-15-22(2)19(24)18-12-13-23(20(18)25)17-10-4-3-5-11-17/h3-5,10-11,16,18H,6-9,12-15H2,1-2H3
• InChIKey: ZFOZNZDQMZSWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-2-oxo-1-phenyl-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.076857
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.30027
• LogD (pH = 7.4): 0.07548426
• Log P: 2.05046
• 摩尔折射率: 99.2718 cm^3
• 极化性: 38.582943 Å^3
• 极化表面积: 43.86 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: 3.69
• LOG S: -1.8
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6