N'-(2-methylphenyl)-N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}propanediamide

• ChemBase编号: 690129
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(Nc1c(C)cccc1)CC(=O)NCC1CN(CC1)CC=C
• Canonical SMILES: C=CCN1CCC(C1)CNC(=O)CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C18H25N3O2/c1-3-9-21-10-8-15(13-21)12-19-17(22)11-18(23)20-16-7-5-4-6-14(16)2/h3-7,15H,1,8-13H2,2H3,(H,19,22)(H,20,23)
• InChIKey: XBQLCDQAWYKKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-methylphenyl)-N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}propanediamide
• IUPAC传统名: N'-(2-methylphenyl)-N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}propanediamide
• 别名: N-[(1-allylpyrrolidin-3-yl)methyl]-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.188484
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1897831
• LogD (pH = 7.4): 0.5097343
• Log P: 1.8489842
• 摩尔折射率: 93.7572 cm^3
• 极化性: 35.311222 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.17
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7