1-[(4aR,8aR)-4a-hydroxy-7-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 491890
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: [C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)C/C(=C\CC(C)C)/c1ccccc1)O
• Canonical SMILES: CC(C/C=C(/c1ccccc1)\CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O)C
• InChI: InChI=1S/C23H34N2O2/c1-18(2)9-10-21(20-7-5-4-6-8-20)15-24-13-11-23(27)12-14-25(19(3)26)17-22(23)16-24/h4-8,10,18,22,27H,9,11-17H2,1-3H3/b21-10+/t22-,23-/m1/s1
• InChIKey: MNMLVCIFIHWQOF-QVOKGMLNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-7-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44456965
• LogD (pH = 7.4): 1.3173984
• Log P: 2.3697374
• 摩尔折射率: 111.4445 cm^3
• 极化性: 43.37689 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.69
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5