1-[(4aS,8aS)-7-acetyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(2,5-dimethylphenyl)ethan-1-one

• ChemBase编号: 549210
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: [C@@H]12[C@](CCN(C2)C(=O)C)(CCN(C(=O)Cc2c(ccc(c2)C)C)C1)O
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O)C
• InChI: InChI=1S/C20H28N2O3/c1-14-4-5-15(2)17(10-14)11-19(24)22-9-7-20(25)6-8-21(16(3)23)12-18(20)13-22/h4-5,10,18,25H,6-9,11-13H2,1-3H3/t18-,20-/m0/s1
• InChIKey: BXGGWEATMSMLOG-ICSRJNTNSA-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]-2-(2,5-dimethylphenyl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-7-acetyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-(2,5-dimethylphenyl)ethanone
• 别名: (4aS*,8aS*)-2-acetyl-7-[(2,5-dimethylphenyl)acetyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64787424
• LogD (pH = 7.4): 0.6478744
• Log P: 0.6478745
• 摩尔折射率: 97.5562 cm^3
• 极化性: 37.536533 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.03
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2