(5S)-5-({[(3-methyl-1,2-oxazol-5-yl)methyl](pyridin-3-ylmethyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 460331
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(onc(c1)C)CN(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1onc(c1)C)Cc1cccnc1
• InChI: InChI=1S/C16H20N4O2/c1-12-7-15(22-19-12)11-20(9-13-3-2-6-17-8-13)10-14-4-5-16(21)18-14/h2-3,6-8,14H,4-5,9-11H2,1H3,(H,18,21)/t14-/m0/s1
• InChIKey: CEYWKOHTEPIPFQ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-({[(3-methyl-1,2-oxazol-5-yl)methyl](pyridin-3-ylmethyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(3-methyl-1,2-oxazol-5-yl)methyl](pyridin-3-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[[(3-methylisoxazol-5-yl)methyl](pyridin-3-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.616759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.127948
• LogD (pH = 7.4): 0.05785705
• Log P: 0.1459928
• 摩尔折射率: 82.9265 cm^3
• 极化性: 31.67206 Å^3
• 极化表面积: 71.26 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: 1
• Log P: -0.99
• LOG S: -0.56
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6