(4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(9H-purin-6-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 731236
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c12c(N3C[C@H]4[C@H](N(C(=O)CC4)CCCn4cncc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H24N8O/c28-16-3-2-14-10-26(19-17-18(22-11-21-17)23-12-24-19)8-4-15(14)27(16)7-1-6-25-9-5-20-13-25/h5,9,11-15H,1-4,6-8,10H2,(H,21,22,23,24)/t14-,15+/m0/s1
• InChIKey: MTMNQJXGRRRJBE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(9H-purin-6-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[3-(imidazol-1-yl)propyl]-6-(9H-purin-6-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[3-(1H-imidazol-1-yl)propyl]-6-(9H-purin-6-yl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.947908
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.75034124
• LogD (pH = 7.4): -0.25995755
• Log P: -0.10189096
• 摩尔折射率: 105.4958 cm^3
• 极化性: 39.778824 Å^3
• 极化表面积: 95.83 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.82
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5