(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(6-methylpyridazin-3-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 605765
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1([C@H]2[C@H](CN(c3nnc(cc3)C)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)c1ccc(nn1)C
• InChI: InChI=1S/C21H30N4O/c1-16-7-9-20(23-22-16)24-13-12-19-18(15-24)8-10-21(26)25(19)14-11-17-5-3-2-4-6-17/h5,7,9,18-19H,2-4,6,8,10-15H2,1H3/t18-,19+/m0/s1
• InChIKey: YPBXSDYWHOVHSA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(6-methylpyridazin-3-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(6-methylpyridazin-3-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-(6-methylpyridazin-3-yl)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): 2.1766758
• LogD (pH = 7.4): 2.2098196
• Log P: 2.210259
• 摩尔折射率: 106.7334 cm^3
• 极化性: 39.692482 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.47
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4