5-{[(4aS,8aR)-2-oxo-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-6-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 468958
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(nc(on1)CN1C[C@H]2[C@H](N(C(=O)CC2)CCc2ccccc2)CC1)C(=O)N
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C20H25N5O3/c21-19(27)20-22-17(28-23-20)13-24-10-9-16-15(12-24)6-7-18(26)25(16)11-8-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H2,21,27)/t15-,16+/m0/s1
• InChIKey: DSGHBQSUKLBHCO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4aS,8aR)-2-oxo-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-6-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[(4aS,8aR)-2-oxo-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-6-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(4aS*,8aR*)-2-oxo-1-(2-phenylethyl)octahydro-1,6-naphthyridin-6(2H)-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09623997
• LogD (pH = 7.4): 0.902388
• Log P: 0.9552607
• 摩尔折射率: 105.0131 cm^3
• 极化性: 39.454144 Å^3
• 极化表面积: 105.56 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: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.19
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6