(3S)-1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 535018
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N2C[C@H](CC2)O)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CC[C@@H](C1)O)Cc1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-19(10-13-5-3-2-4-6-13)12-15-9-16(18-23-15)17(22)20-8-7-14(21)11-20/h2-6,9,14,21H,7-8,10-12H2,1H3/t14-/m0/s1
• InChIKey: BKQIRNUMADYQMK-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-ol
• 别名: (3S)-1-[(5-{[benzyl(methyl)amino]methyl}isoxazol-3-yl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.826799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6979188
• LogD (pH = 7.4): 0.7032654
• Log P: 0.8656048
• 摩尔折射率: 87.8915 cm^3
• 极化性: 33.068428 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -1.21
• LOG S: -1.78
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5