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

• ChemBase编号: 320455
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cocc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1cocc1
• InChI: InChI=1S/C18H22N4O3/c23-17-2-1-13-10-21(18(24)14-5-8-25-11-14)6-4-16(13)22(17)7-3-15-9-19-12-20-15/h5,8-9,11-13,16H,1-4,6-7,10H2,(H,19,20)/t13-,16+/m0/s1
• InChIKey: OICNQBOVRRAQPE-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(furan-3-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(furan-3-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(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): -0.92778236
• LogD (pH = 7.4): -0.19076863
• Log P: -0.13876322
• 摩尔折射率: 91.5502 cm^3
• 极化性: 34.66174 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: 0.15
• LOG S: -3.13
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4