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

• ChemBase编号: 789061
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: N1([C@H]2[C@H](CN(CC2)CCCOC)CCC1=O)CCc1sccc1
• Canonical SMILES: COCCCN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C18H28N2O2S/c1-22-12-3-9-19-10-8-17-15(14-19)5-6-18(21)20(17)11-7-16-4-2-13-23-16/h2,4,13,15,17H,3,5-12,14H2,1H3/t15-,17+/m0/s1
• InChIKey: WRSXAYOUKIERMU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-methoxypropyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-methoxypropyl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-methoxypropyl)-1-[2-(2-thienyl)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): -1.7223374
• LogD (pH = 7.4): -0.41262853
• Log P: 1.6544347
• 摩尔折射率: 94.6273 cm^3
• 极化性: 36.732697 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.8
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7