1-[(4aR,8aR)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 752831
• 分子式: C17H22ClFN2O2
• 平均质量: 340.8201832
• 单一同位素质量: 340.13538385
• SMILES: [C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)Cc1c(ccc(c1)F)Cl)O
• Canonical SMILES: Fc1ccc(c(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O)Cl
• InChI: InChI=1S/C17H22ClFN2O2/c1-12(22)21-7-5-17(23)4-6-20(10-14(17)11-21)9-13-8-15(19)2-3-16(13)18/h2-3,8,14,23H,4-7,9-11H2,1H3/t14-,17-/m1/s1
• InChIKey: YUGJZKPOUJWVGA-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-7-(2-chloro-5-fluorobenzyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6799751
• LogD (pH = 7.4): 0.8149415
• Log P: 1.0310173
• 摩尔折射率: 88.1145 cm^3
• 极化性: 34.059013 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.72
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2