1-[(4aR,8aS)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-decahydro-1,6-naphthyridin-6-yl]-2-(3-fluorophenyl)ethan-1-one

• ChemBase编号: 709450
• 分子式: C25H28FN5O2
• 平均质量: 449.5205232
• 单一同位素质量: 449.22270338
• SMILES: c1(nn2c(c1)nc(cc2C)C)C(=O)N1[C@@H]2[C@@H](CN(C(=O)Cc3cc(F)ccc3)CC2)CCC1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C25H28FN5O2/c1-16-11-17(2)31-23(27-16)14-21(28-31)25(33)30-9-4-6-19-15-29(10-8-22(19)30)24(32)13-18-5-3-7-20(26)12-18/h3,5,7,11-12,14,19,22H,4,6,8-10,13,15H2,1-2H3/t19-,22+/m1/s1
• InChIKey: ZGUIDPAKFBZKLX-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-decahydro-1,6-naphthyridin-6-yl]-2-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-octahydro-1,6-naphthyridin-6-yl]-2-(3-fluorophenyl)ethanone
• 别名: (4aR*,8aS*)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-6-[(3-fluorophenyl)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): 2.348844
• LogD (pH = 7.4): 2.3488483
• Log P: 2.3488483
• 摩尔折射率: 133.961 cm^3
• 极化性: 46.210205 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -5.74
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3