(4aR,8aR)-2-cyclopentanecarbonyl-7-[5-fluoro-2-(hydroxymethyl)pyridin-4-yl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 387414
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@@](CCN(c3c(cnc(c3)CO)F)C2)(CC1)O
• Canonical SMILES: OCc1ncc(c(c1)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O)F
• InChI: InChI=1S/C20H28FN3O3/c21-17-10-22-16(13-25)9-18(17)23-7-5-20(27)6-8-24(12-15(20)11-23)19(26)14-3-1-2-4-14/h9-10,14-15,25,27H,1-8,11-13H2/t15-,20-/m1/s1
• InChIKey: NCTYLIDTXKMSFX-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.996279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1993942
• LogD (pH = 7.4): 0.34347433
• Log P: 0.35900292
• 摩尔折射率: 99.9336 cm^3
• 极化性: 38.175163 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.57
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3