N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 717565
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: N1(C(=O)CCC1)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(CN1CCCC1=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C15H21N3O4/c1-10-5-12(22-17-10)6-11-8-21-9-13(11)16-14(19)7-18-4-2-3-15(18)20/h5,11,13H,2-4,6-9H2,1H3,(H,16,19)/t11-,13+/m1/s1
• InChIKey: VEORJXFGZIAELE-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-(2-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.359313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.24229
• LogD (pH = 7.4): -1.2422851
• Log P: -1.2422847
• 摩尔折射率: 78.7456 cm^3
• 极化性: 30.090893 Å^3
• 极化表面积: 84.67 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: -1.32
• LOG S: -1.62
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5