1-[(4aR,8aR)-7-[3-(4-fluorophenoxy)propyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 748652
• 分子式: C20H29FN2O4
• 平均质量: 380.4536632
• 单一同位素质量: 380.21113564
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)CCCOc1ccc(F)cc1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)CCCOc1ccc(cc1)F)O
• InChI: InChI=1S/C20H29FN2O4/c1-26-15-19(24)23-11-8-20(25)7-10-22(13-16(20)14-23)9-2-12-27-18-5-3-17(21)4-6-18/h3-6,16,25H,2,7-15H2,1H3/t16-,20-/m1/s1
• InChIKey: RSWNTZXEQNYCSP-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-[3-(4-fluorophenoxy)propyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-[3-(4-fluorophenoxy)propyl]-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-[3-(4-fluorophenoxy)propyl]-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7602384
• LogD (pH = 7.4): -1.04203
• Log P: 0.23238727
• 摩尔折射率: 100.5681 cm^3
• 极化性: 39.083138 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.17
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7