1-[(4aR,8aR)-1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethan-1-one

• ChemBase编号: 453373
• 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)Cc4c(OC)cccc4)CC3)CCC2)n(nc(c1)CC)C
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)N1CCC[C@H]2[C@H]1CCN(C2)C(=O)Cc1ccccc1OC
• InChI: InChI=1S/C24H32N4O3/c1-4-19-15-21(26(2)25-19)24(30)28-12-7-9-18-16-27(13-11-20(18)28)23(29)14-17-8-5-6-10-22(17)31-3/h5-6,8,10,15,18,20H,4,7,9,11-14,16H2,1-3H3/t18-,20-/m1/s1
• InChIKey: WIJYYOZCDLJCMH-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-1-(5-ethyl-2-methylpyrazole-3-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
• 别名: (4aR*,8aR*)-1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-6-[(2-methoxyphenyl)acetyl]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): 1.8316399
• LogD (pH = 7.4): 1.8317326
• Log P: 1.8317338
• 摩尔折射率: 131.1223 cm^3
• 极化性: 45.62788 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -4.7
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3