1-[(4aR,8aS)-1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase编号: 359416
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)CCOc4ccccc4)CC3)CCC2)n(nc(c1)CC)C
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C24H32N4O3/c1-3-19-16-22(26(2)25-19)24(30)28-13-7-8-18-17-27(14-11-21(18)28)23(29)12-15-31-20-9-5-4-6-10-20/h4-6,9-10,16,18,21H,3,7-8,11-15,17H2,1-2H3/t18-,21+/m1/s1
• InChIKey: MOKROHPLXLIHNG-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(5-ethyl-2-methylpyrazole-3-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• 别名: (4aR*,8aS*)-1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-6-(3-phenoxypropanoyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9088876
• LogD (pH = 7.4): 1.9089804
• Log P: 1.9089816
• 摩尔折射率: 130.5987 cm^3
• 极化性: 45.63145 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -4.85
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5