N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 495711
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(N2CCCCCCC2)c(CNC(=O)C2CC(=O)NC2)cccn1
• Canonical SMILES: O=C1NCC(C1)C(=O)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C18H26N4O2/c23-16-11-15(13-20-16)18(24)21-12-14-7-6-8-19-17(14)22-9-4-2-1-3-5-10-22/h6-8,15H,1-5,9-13H2,(H,20,23)(H,21,24)
• InChIKey: VIHUGPCYLMWTCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(2-azocan-1-ylpyridin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.82
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: -0.12

JChem

• 摩尔折射率: 93.6045 cm^3
• 极化性: 35.47569 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.0223255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46659744
• LogD (pH = 7.4): 1.1401693
• Log P: 1.1645817