1-[(4aR,8aR)-7-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 623787
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: [C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)Cc1cc(c(cc1C)OCC)C(C)C)O
• Canonical SMILES: CCOc1cc(C)c(cc1C(C)C)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O
• InChI: InChI=1S/C23H36N2O3/c1-6-28-22-11-17(4)19(12-21(22)16(2)3)13-24-9-7-23(27)8-10-25(18(5)26)15-20(23)14-24/h11-12,16,20,27H,6-10,13-15H2,1-5H3/t20-,23-/m1/s1
• InChIKey: OERCXTXVCNNYRR-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-7-(4-ethoxy-5-isopropyl-2-methylbenzyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68117803
• LogD (pH = 7.4): 1.05883
• Log P: 2.241838
• 摩尔折射率: 113.5371 cm^3
• 极化性: 44.048656 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.48
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5