(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(1,2-oxazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 574107
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3oncc3)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccc(o1)C)CCN(C2)C(=O)c1ccno1
• InChI: InChI=1S/C19H23N3O4/c1-13-2-4-15(25-13)7-11-22-16-8-10-21(12-14(16)3-5-18(22)23)19(24)17-6-9-20-26-17/h2,4,6,9,14,16H,3,5,7-8,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: QPUFAZINRRXYGJ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(1,2-oxazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(1,2-oxazole-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(isoxazol-5-ylcarbonyl)-1-[2-(5-methyl-2-furyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12529054
• LogD (pH = 7.4): 0.12529089
• Log P: 0.12529089
• 摩尔折射率: 95.6303 cm^3
• 极化性: 35.629044 Å^3
• 极化表面积: 79.79 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: 0.01
• LOG S: -3.12
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 4