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

• ChemBase编号: 717875
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)[C@H]2NC(=O)CC2)cccn1
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H21N3O3/c1-12-5-3-6-13(2)17(12)25-19-14(7-4-10-20-19)11-21-18(24)15-8-9-16(23)22-15/h3-7,10,15H,8-9,11H2,1-2H3,(H,21,24)(H,22,23)/t15-/m0/s1
• InChIKey: LUHVHSVXKDZCEN-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.688454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1553845
• LogD (pH = 7.4): 2.1552532
• Log P: 2.155452
• 摩尔折射率: 93.8991 cm^3
• 极化性: 36.03315 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.28
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5