N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 543943
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C22H27N3O3/c1-14(2)25-13-18(11-19(25)26)21(27)24-12-17-9-6-10-23-22(17)28-20-15(3)7-5-8-16(20)4/h5-10,14,18H,11-13H2,1-4H3,(H,24,27)
• InChIKey: GWTZWTLXDQNJEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.184733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8411586
• LogD (pH = 7.4): 2.8412225
• Log P: 2.8412232
• 摩尔折射率: 108.2192 cm^3
• 极化性: 41.5511 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: 4.02
• LOG S: -3.93
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5