(4aS,8aR)-6-(6-oxo-1,6-dihydropyridazine-3-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 401864
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(=O)c2n[nH]c(=O)cc2)C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C16H22N4O3/c1-2-8-20-13-7-9-19(10-11(13)3-6-15(20)22)16(23)12-4-5-14(21)18-17-12/h4-5,11,13H,2-3,6-10H2,1H3,(H,18,21)/t11-,13+/m0/s1
• InChIKey: GXUFAADLUFEBQZ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(6-oxo-1,6-dihydropyridazine-3-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.696436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29232332
• LogD (pH = 7.4): -0.29423714
• Log P: -0.2922983
• 摩尔折射率: 85.4829 cm^3
• 极化性: 32.187393 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.45
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3