(4aS,8aR)-1-(3-methoxypropyl)-6-(1-propyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 592696
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCOC)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCOC
• InChI: InChI=1S/C19H30N4O3/c1-3-10-23-17(7-9-20-23)19(25)21-12-8-16-15(14-21)5-6-18(24)22(16)11-4-13-26-2/h7,9,15-16H,3-6,8,10-14H2,1-2H3/t15-,16+/m0/s1
• InChIKey: YQMKYSGYKVNQQR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-(1-propyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-(2-propylpyrazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-[(1-propyl-1H-pyrazol-5-yl)carbonyl]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): 0.036664933
• LogD (pH = 7.4): 0.036679126
• Log P: 0.036679305
• 摩尔折射率: 111.2546 cm^3
• 极化性: 38.001358 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.79
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7