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

• ChemBase编号: 380068
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1([C@H]2[C@H](CN(Cc3nc(oc3)C)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1coc(n1)C
• InChI: InChI=1S/C17H27N3O3/c1-13-18-15(12-23-13)11-19-8-6-16-14(10-19)4-5-17(21)20(16)7-3-9-22-2/h12,14,16H,3-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: ZEKAUQQIHJBDKB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-[(2-methyl-1,3-oxazol-4-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-[(2-methyl-1,3-oxazol-4-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-[(2-methyl-1,3-oxazol-4-yl)methyl]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): -2.256049
• LogD (pH = 7.4): -0.6816602
• Log P: -0.4006799
• 摩尔折射率: 87.4999 cm^3
• 极化性: 34.004276 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 0.03
• LOG S: -2.88
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6