1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 427154
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: N1(C(=O)Cc2onc(c2)C)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: Cc1noc(c1)CC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C16H19N3O2/c1-11-7-13(21-18-11)8-16(20)19-9-14(15(17)10-19)12-5-3-2-4-6-12/h2-7,14-15H,8-10,17H2,1H3/t14-,15+/m1/s1
• InChIKey: WKMMVOFNLQYQST-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: (3R*,4S*)-1-[(3-methylisoxazol-5-yl)acetyl]-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4701664
• LogD (pH = 7.4): -1.1491143
• Log P: 0.4316659
• 摩尔折射率: 79.92 cm^3
• 极化性: 30.720612 Å^3
• 极化表面积: 72.36 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.95
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 3