(3S,4S)-4-(morpholin-4-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 438042
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)N2CCOCC2)noc(c1)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H21N3O4/c22-16-12-21(11-15(16)20-6-8-24-9-7-20)18(23)14-10-17(25-19-14)13-4-2-1-3-5-13/h1-5,10,15-16,22H,6-9,11-12H2/t15-,16-/m0/s1
• InChIKey: UDXMDHJXHQUWKW-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(morpholin-4-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(morpholin-4-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-morpholinyl)-1-[(5-phenyl-3-isoxazolyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.1648035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2482798
• LogD (pH = 7.4): 0.63876176
• Log P: 0.6469117
• 摩尔折射率: 91.7708 cm^3
• 极化性: 36.233475 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.5
• LOG S: -1.73
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3