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

• ChemBase编号: 449029
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: N1([C@H]2[C@H](CN(c3ncccn3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)c1ncccn1
• InChI: InChI=1S/C17H22N6O/c24-16-3-2-13-11-22(17-19-6-1-7-20-17)8-5-15(13)23(16)9-4-14-10-18-12-21-14/h1,6-7,10,12-13,15H,2-5,8-9,11H2,(H,18,21)/t13-,15+/m0/s1
• InChIKey: QQFMHTVXLQIVTK-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5049332
• LogD (pH = 7.4): 0.23428476
• Log P: 0.28631836
• 摩尔折射率: 91.2039 cm^3
• 极化性: 34.271973 Å^3
• 极化表面积: 78.01 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: 0.98
• LOG S: -2.42
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4