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

• ChemBase编号: 523636
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(c(CNC(=O)[C@H]2NC(=O)CC2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C18H19N3O4/c1-24-14-6-2-3-7-15(14)25-18-12(5-4-10-19-18)11-20-17(23)13-8-9-16(22)21-13/h2-7,10,13H,8-9,11H2,1H3,(H,20,23)(H,21,22)/t13-/m0/s1
• InChIKey: NXMZFMWGOBALDD-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• 别名: (2S*)-N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-5-oxo-2-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.542054
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9708777
• LogD (pH = 7.4): 0.97065985
• Log P: 0.9709379
• 摩尔折射率: 90.2799 cm^3
• 极化性: 35.044064 Å^3
• 极化表面积: 89.55 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: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.89
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 5