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

• ChemBase编号: 732489
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3nnccc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1cccnn1
• InChI: InChI=1S/C18H22N6O2/c25-17-4-3-13-11-23(18(26)15-2-1-7-21-22-15)8-6-16(13)24(17)9-5-14-10-19-12-20-14/h1-2,7,10,12-13,16H,3-6,8-9,11H2,(H,19,20)/t13-,16+/m0/s1
• InChIKey: GBHQTKBBJSNPTB-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(pyridazine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(pyridazine-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(pyridazin-3-ylcarbonyl)octahydro-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): -1.8796215
• LogD (pH = 7.4): -1.1426063
• Log P: -1.0906007
• 摩尔折射率: 96.3712 cm^3
• 极化性: 36.01185 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -1.7
• LOG S: -1.64
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4