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

• ChemBase编号: 555790
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3nonc3C)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1nonc1C)C
• InChI: InChI=1S/C18H28N4O3/c1-12(2)6-9-22-16-7-8-21(11-14(16)4-5-17(22)23)18(24)10-15-13(3)19-25-20-15/h12,14,16H,4-11H2,1-3H3/t14-,16+/m0/s1
• InChIKey: LBMZAKCPTXUNDS-GOEBONIOSA-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-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1-(3-methylbutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methylbutyl)-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): 0.49365237
• LogD (pH = 7.4): 0.4936528
• Log P: 0.49365282
• 摩尔折射率: 94.3559 cm^3
• 极化性: 35.84378 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.99
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5