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

• ChemBase编号: 625410
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCCN2C(=O)CCCC2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCCN1CCCCC1=O
• InChI: InChI=1S/C18H27N3O4/c1-13-9-15(25-20-13)10-14-11-24-12-16(14)19-17(22)5-4-8-21-7-3-2-6-18(21)23/h9,14,16H,2-8,10-12H2,1H3,(H,19,22)/t14-,16+/m1/s1
• InChIKey: HLADBLGBUKMUES-ZBFHGGJFSA-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]-4-(2-oxopiperidin-1-yl)butanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(2-oxopiperidin-1-yl)butanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-(2-oxopiperidin-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.065916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27204764
• LogD (pH = 7.4): -0.27204216
• Log P: -0.27204207
• 摩尔折射率: 92.801 cm^3
• 极化性: 35.575073 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.74
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7