(4aS,8aR)-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 368666
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3nonc3C)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1nonc1C)C
• InChI: InChI=1S/C17H26N4O3/c1-11(2)9-21-15-6-7-20(10-13(15)4-5-16(21)22)17(23)8-14-12(3)18-24-19-14/h11,13,15H,4-10H2,1-3H3/t13-,15+/m0/s1
• InChIKey: NAJKNHROXRDKRC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-isobutyl-6-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12703714
• LogD (pH = 7.4): 0.12703787
• Log P: 0.12703788
• 摩尔折射率: 89.6779 cm^3
• 极化性: 34.01281 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.43
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4