1-[(4aS,8aS)-7-acetyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-4-(4-fluorophenyl)butan-1-one

• ChemBase编号: 723007
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: [C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)C(=O)CCCc1ccc(F)cc1)O
• Canonical SMILES: Fc1ccc(cc1)CCCC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O
• InChI: InChI=1S/C20H27FN2O3/c1-15(24)22-11-9-20(26)10-12-23(14-17(20)13-22)19(25)4-2-3-16-5-7-18(21)8-6-16/h5-8,17,26H,2-4,9-14H2,1H3/t17-,20-/m0/s1
• InChIKey: MHXVYLFNAVQPDK-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-7-acetyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-4-(4-fluorophenyl)butan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-7-acetyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-4-(4-fluorophenyl)butan-1-one
• 别名: (4aS*,8aS*)-2-acetyl-7-[4-(4-fluorophenyl)butanoyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65287054
• LogD (pH = 7.4): 0.6528709
• Log P: 0.65287095
• 摩尔折射率: 96.8922 cm^3
• 极化性: 37.38378 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.2
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4