1-[(4aR,8aR)-7-[5-fluoro-2-(hydroxymethyl)pyridin-4-yl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 381935
• 分子式: C16H22FN3O3
• 平均质量: 323.3625832
• 单一同位素质量: 323.1645198
• SMILES: N1(c2c(cnc(c2)CO)F)C[C@H]2[C@@](CC1)(CCN(C2)C(=O)C)O
• Canonical SMILES: OCc1ncc(c(c1)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O)F
• InChI: InChI=1S/C16H22FN3O3/c1-11(22)19-4-2-16(23)3-5-20(9-12(16)8-19)15-6-13(10-21)18-7-14(15)17/h6-7,12,21,23H,2-5,8-10H2,1H3/t12-,16-/m0/s1
• InChIKey: SLXAKEXISWEMCS-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-[5-fluoro-2-(hydroxymethyl)pyridin-4-yl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-[5-fluoro-2-(hydroxymethyl)pyridin-4-yl]-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-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): -1.8683265
• LogD (pH = 7.4): -1.3254592
• Log P: -1.3099307
• 摩尔折射率: 83.3324 cm^3
• 极化性: 31.574862 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.2
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 2