(4aS,8aR)-6-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 852524
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3n[nH]c(=O)cc3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H26N4O3/c1-2-10-22-15-9-11-21(12-13(15)3-7-18(22)25)17(24)8-5-14-4-6-16(23)20-19-14/h4,6,13,15H,2-3,5,7-12H2,1H3,(H,20,23)/t13-,15+/m0/s1
• InChIKey: QQPZFVRHNDAFEH-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.502823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4270344
• LogD (pH = 7.4): -0.42733324
• Log P: -0.4270297
• 摩尔折射率: 94.5813 cm^3
• 极化性: 35.851376 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.21
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5