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

• ChemBase编号: 408039
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1C[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)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C18H26N4O3/c1-3-9-21-15-8-10-20(11-14(15)5-7-16(21)23)18(25)12-22-17(24)6-4-13(2)19-22/h4,6,14-15H,3,5,7-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: LWDLUYPDNPBIGY-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.61181
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55023354
• LogD (pH = 7.4): -0.55023307
• Log P: -0.55023307
• 摩尔折射率: 94.6693 cm^3
• 极化性: 35.851376 Å^3
• 极化表面积: 73.29 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: -0.2
• LOG S: -2.87
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4