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

• ChemBase编号: 486643
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)Cc4ccc(cc4)OC)CC3)CCC2)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C25H34N4O3/c1-4-6-20-16-23(27(2)26-20)25(31)29-13-5-7-19-17-28(14-12-22(19)29)24(30)15-18-8-10-21(32-3)11-9-18/h8-11,16,19,22H,4-7,12-15,17H2,1-3H3/t19-,22+/m1/s1
• InChIKey: LXJDLHUYPVHANS-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(2-methyl-5-propylpyrazole-3-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethanone
• 别名: (4aR*,8aS*)-6-[(4-methoxyphenyl)acetyl]-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]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): 2.2762134
• LogD (pH = 7.4): 2.2763014
• Log P: 2.2763026
• 摩尔折射率: 135.7233 cm^3
• 极化性: 47.46619 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: 2.06
• LOG S: -5.15
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3