N-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 372627
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1(C(=O)Cc2onc(c2)C)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C15H23N3O3/c1-9(2)13-7-18(8-14(13)16-11(4)19)15(20)6-12-5-10(3)17-21-12/h5,9,13-14H,6-8H2,1-4H3,(H,16,19)/t13-,14+/m0/s1
• InChIKey: VMLLEIXSFFUIIA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(3-methyl-5-isoxazolyl)acetyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.1368475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15170859
• LogD (pH = 7.4): -0.15170377
• Log P: -0.1517037
• 摩尔折射率: 78.4184 cm^3
• 极化性: 30.066547 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.62
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4