1-cyclopropyl-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 576251
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C22H25N3O3/c1-14-5-3-6-15(2)20(14)28-22-16(7-4-10-23-22)12-24-21(27)17-11-19(26)25(13-17)18-8-9-18/h3-7,10,17-18H,8-9,11-13H2,1-2H3,(H,24,27)
• InChIKey: RAKYBAOVVCKZPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.103634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.53334
• LogD (pH = 7.4): 2.533404
• Log P: 2.5334048
• 摩尔折射率: 106.263 cm^3
• 极化性: 40.82539 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.7
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6