(4aR,8aR)-2-cyclopentanecarbonyl-7-[(5-fluoro-2-methoxyphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 617813
• 分子式: C22H31FN2O3
• 平均质量: 390.4915432
• 单一同位素质量: 390.23187108
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(ccc(c1)F)OC)O
• Canonical SMILES: COc1ccc(cc1CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O)F
• InChI: InChI=1S/C22H31FN2O3/c1-28-20-7-6-19(23)12-17(20)13-24-10-8-22(27)9-11-25(15-18(22)14-24)21(26)16-4-2-3-5-16/h6-7,12,16,18,27H,2-5,8-11,13-15H2,1H3/t18-,22-/m1/s1
• InChIKey: VAZQEODQNVYXRZ-XMSQKQJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06596881
• LogD (pH = 7.4): 1.5766939
• Log P: 1.9382349
• 摩尔折射率: 106.3741 cm^3
• 极化性: 41.308437 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: 2.15
• LOG S: -3.88
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4