1-methyl-N-(2-methylpropyl)-5-oxo-N-(3-phenylprop-2-yn-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 729768
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C1(C(=O)N(CC(C)C)CC#Cc2ccccc2)CN(C(=O)C1)C
• Canonical SMILES: CC(CN(C(=O)C1CC(=O)N(C1)C)CC#Cc1ccccc1)C
• InChI: InChI=1S/C19H24N2O2/c1-15(2)13-21(11-7-10-16-8-5-4-6-9-16)19(23)17-12-18(22)20(3)14-17/h4-6,8-9,15,17H,11-14H2,1-3H3
• InChIKey: OMMNDDLZQJLCSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-methylpropyl)-5-oxo-N-(3-phenylprop-2-yn-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-methyl-N-(2-methylpropyl)-5-oxo-N-(3-phenylprop-2-yn-1-yl)pyrrolidine-3-carboxamide
• 别名: N-isobutyl-1-methyl-5-oxo-N-(3-phenylprop-2-yn-1-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1057484
• LogD (pH = 7.4): 2.1057487
• Log P: 2.1057487
• 摩尔折射率: 88.8448 cm^3
• 极化性: 34.84858 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.26
• LOG S: -4.26
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6