3-{[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}-N-(pyridin-3-yl)propanamide

• ChemBase编号: 417194
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)CC(C1)CN(CCC(=O)Nc1cnccc1)C)C(C)(C)C
• Canonical SMILES: CN(CC1CC(=O)N(C1)C(C)(C)C)CCC(=O)Nc1cccnc1
• InChI: InChI=1S/C18H28N4O2/c1-18(2,3)22-13-14(10-17(22)24)12-21(4)9-7-16(23)20-15-6-5-8-19-11-15/h5-6,8,11,14H,7,9-10,12-13H2,1-4H3,(H,20,23)
• InChIKey: QFBRGEMRLDVWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-{[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}-N-(pyridin-3-yl)propanamide
• 别名: 3-[[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino]-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.673457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.124338
• LogD (pH = 7.4): -1.8744338
• Log P: 0.3082494
• 摩尔折射率: 95.8929 cm^3
• 极化性: 36.575363 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.16
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7