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

• ChemBase编号: 581510
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCN2C(=O)CCCC2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCN1CCCCC1=O
• InChI: InChI=1S/C17H25N3O4/c1-12-8-14(24-19-12)9-13-10-23-11-15(13)18-16(21)5-7-20-6-3-2-4-17(20)22/h8,13,15H,2-7,9-11H2,1H3,(H,18,21)/t13-,15+/m1/s1
• InChIKey: ABDIHLOAEQQDIC-HIFRSBDPSA-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-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(2-oxopiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.983252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56070876
• LogD (pH = 7.4): -0.56070334
• Log P: -0.5607033
• 摩尔折射率: 88.046 cm^3
• 极化性: 33.745327 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: -0.59
• LOG S: -2.45
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6