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

• ChemBase编号: 783787
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N2C[C@@H](CC2)O)noc(c1)CN(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CC[C@H](C1)O)CCc1ccccc1
• InChI: InChI=1S/C18H23N3O3/c1-20(9-7-14-5-3-2-4-6-14)13-16-11-17(19-24-16)18(23)21-10-8-15(22)12-21/h2-6,11,15,22H,7-10,12-13H2,1H3/t15-/m1/s1
• InChIKey: QGICCDFFIQWERK-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-(5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-(5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-ol
• 别名: (3R)-1-[(5-{[methyl(2-phenylethyl)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): -1.0931191
• LogD (pH = 7.4): 0.63041735
• Log P: 1.154266
• 摩尔折射率: 92.6465 cm^3
• 极化性: 34.832306 Å^3
• 极化表面积: 69.81 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: -0.97
• LOG S: -2.08
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6