(4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 385088
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)c2nnccc2)C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccnn1
• InChI: InChI=1S/C17H24N4O2/c1-2-3-10-21-15-8-11-20(12-13(15)6-7-16(21)22)17(23)14-5-4-9-18-19-14/h4-5,9,13,15H,2-3,6-8,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: KLXOMFRKMMTNTK-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-(pyridazin-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30880848
• LogD (pH = 7.4): 0.30881047
• Log P: 0.3088105
• 摩尔折射率: 88.5002 cm^3
• 极化性: 33.258404 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 0.08
• LOG S: -2.89
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4