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

• ChemBase编号: 722900
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: [C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)Cc1ccc(Oc2ccccc2)cc1)O
• Canonical SMILES: CC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(cc1)Oc1ccccc1)O
• InChI: InChI=1S/C23H28N2O3/c1-18(26)25-14-12-23(27)11-13-24(16-20(23)17-25)15-19-7-9-22(10-8-19)28-21-5-3-2-4-6-21/h2-10,20,27H,11-17H2,1H3/t20-,23-/m1/s1
• InChIKey: DTHYFSFCBUXXKY-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-[(4-phenoxyphenyl)methyl]-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-[(4-phenoxyphenyl)methyl]-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-7-(4-phenoxybenzyl)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): -0.88812196
• LogD (pH = 7.4): 0.8855685
• Log P: 1.7845578
• 摩尔折射率: 109.3341 cm^3
• 极化性: 42.80764 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.19
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4