(4aS,8aR)-6-(6-methylpyridazin-3-yl)-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 504155
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: N1([C@H]2[C@H](CN(c3nnc(cc3)C)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ccc(nn1)C
• InChI: InChI=1S/C17H26N4OS/c1-13-4-6-16(19-18-13)20-10-8-15-14(12-20)5-7-17(22)21(15)9-3-11-23-2/h4,6,14-15H,3,5,7-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: HJYCKCFOQXLFTM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(6-methylpyridazin-3-yl)-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(6-methylpyridazin-3-yl)-1-[3-(methylsulfanyl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(6-methylpyridazin-3-yl)-1-[3-(methylthio)propyl]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): 1.1095933
• LogD (pH = 7.4): 1.1427373
• Log P: 1.1431767
• 摩尔折射率: 97.2977 cm^3
• 极化性: 36.361065 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.78
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5