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

• ChemBase编号: 794677
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3nonc3C)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1nonc1C
• InChI: InChI=1S/C17H26N4O4/c1-12-14(19-25-18-12)10-17(23)20-8-6-15-13(11-20)4-5-16(22)21(15)7-3-9-24-2/h13,15H,3-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: XMHLONFAFSBKNR-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1042815
• LogD (pH = 7.4): -1.1042811
• Log P: -1.1042811
• 摩尔折射率: 91.8426 cm^3
• 极化性: 34.748444 Å^3
• 极化表面积: 88.77 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: 0
• Log P: -0.25
• LOG S: -2.85
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6