(4aS,8aR)-6-(furan-3-ylmethyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 710965
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1([C@H]2[C@H](CN(Cc3cocc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1cocc1
• InChI: InChI=1S/C18H24N4O2/c23-18-2-1-15-11-21(10-14-5-8-24-12-14)6-4-17(15)22(18)7-3-16-9-19-13-20-16/h5,8-9,12-13,15,17H,1-4,6-7,10-11H2,(H,19,20)/t15-,17+/m0/s1
• InChIKey: NPMHOXOUXOZYOW-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(furan-3-ylmethyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(furan-3-ylmethyl)-1-[2-(1H-imidazol-4-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-furylmethyl)-1-[2-(1H-imidazol-4-yl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.101825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1184142
• LogD (pH = 7.4): -0.6224797
• Log P: 0.5046411
• 摩尔折射率: 91.2211 cm^3
• 极化性: 35.1406 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.29
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5