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

• ChemBase编号: 476056
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCN2C(=O)CCC2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCN1CCCC1=O
• InChI: InChI=1S/C16H23N3O4/c1-11-7-13(23-18-11)8-12-9-22-10-14(12)17-15(20)4-6-19-5-2-3-16(19)21/h7,12,14H,2-6,8-10H2,1H3,(H,17,20)/t12-,14+/m1/s1
• InChIKey: ZBUXLHNNUHSRKD-OCCSQVGLSA-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]-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.915104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0052774
• LogD (pH = 7.4): -1.005272
• Log P: -1.0052719
• 摩尔折射率: 83.445 cm^3
• 极化性: 31.917187 Å^3
• 极化表面积: 84.67 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: -1.15
• LOG S: -1.87
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6