1-[(4aR,8aR)-7-[(2-fluoro-5-methoxyphenyl)methyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 388545
• 分子式: C19H27FN2O4
• 平均质量: 366.4270832
• 单一同位素质量: 366.19548557
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1c(ccc(c1)OC)F)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cc(OC)ccc1F)O
• InChI: InChI=1S/C19H27FN2O4/c1-25-13-18(23)22-8-6-19(24)5-7-21(11-15(19)12-22)10-14-9-16(26-2)3-4-17(14)20/h3-4,9,15,24H,5-8,10-13H2,1-2H3/t15-,19-/m1/s1
• InChIKey: VKSPOLHSNZEOLA-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-[(2-fluoro-5-methoxyphenyl)methyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-[(2-fluoro-5-methoxyphenyl)methyl]-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(2-fluoro-5-methoxybenzyl)-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8925184
• LogD (pH = 7.4): -0.25672776
• Log P: 0.09517978
• 摩尔折射率: 96.2263 cm^3
• 极化性: 37.246674 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.29
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5