5-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 741281
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(C(=O)NCc2ccc(N3C(=O)CCC3)cc2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C19H23N3O3/c1-2-9-21-13-15(11-18(21)24)19(25)20-12-14-5-7-16(8-6-14)22-10-3-4-17(22)23/h2,5-8,15H,1,3-4,9-13H2,(H,20,25)
• InChIKey: SBZGUSUUHMMBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: 1-allyl-5-oxo-N-[4-(2-oxopyrrolidin-1-yl)benzyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.3813715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22395448
• LogD (pH = 7.4): 0.22395453
• Log P: 0.22395453
• 摩尔折射率: 94.6089 cm^3
• 极化性: 36.190628 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.31
• LOG S: -3.67
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6