2-(2-oxopyrrolidin-1-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 437750
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1cc(N2CCCC2)ccc1)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C18H25N3O2/c1-14(21-11-5-8-17(21)22)18(23)19-13-15-6-4-7-16(12-15)20-9-2-3-10-20/h4,6-7,12,14H,2-3,5,8-11,13H2,1H3,(H,19,23)
• InChIKey: ARJPILZUWZWMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopyrrolidin-1-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 2-(2-oxopyrrolidin-1-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide
• 别名: 2-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.4699135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2524458
• LogD (pH = 7.4): 1.3445518
• Log P: 1.3458623
• 摩尔折射率: 91.0342 cm^3
• 极化性: 34.523586 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.28
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5