(4aS,8aR)-6-(2,5-dimethylfuran-3-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 597931
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3nc[nH]c3)CC2)c(oc(c1)C)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-13-9-17(14(2)27-13)20(26)23-7-6-18-15(11-23)3-4-19(25)24(18)8-5-16-10-21-12-22-16/h9-10,12,15,18H,3-8,11H2,1-2H3,(H,21,22)/t15-,18+/m0/s1
• InChIKey: NYRVNJOIRZGWAI-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2,5-dimethylfuran-3-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2,5-dimethylfuran-3-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2,5-dimethyl-3-furoyl)-1-[2-(1H-imidazol-4-yl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.52865976
• LogD (pH = 7.4): 0.20835401
• Log P: 0.26035944
• 摩尔折射率: 101.8496 cm^3
• 极化性: 38.18052 Å^3
• 极化表面积: 82.44 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.81
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4