(4aR,8aR)-2-cyclobutanecarbonyl-7-[(2,3-difluoro-4-methylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 652351
• 分子式: C21H28F2N2O2
• 平均质量: 378.4560264
• 单一同位素质量: 378.21188459
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(c(c(cc1)C)F)F)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(c(c1F)F)C)O)C1CCC1
• InChI: InChI=1S/C21H28F2N2O2/c1-14-5-6-16(19(23)18(14)22)11-24-9-7-21(27)8-10-25(13-17(21)12-24)20(26)15-3-2-4-15/h5-6,15,17,27H,2-4,7-13H2,1H3/t17-,21-/m1/s1
• InChIKey: NRMQGAAHXICUAD-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(2,3-difluoro-4-methylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(2,3-difluoro-4-methylphenyl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-(2,3-difluoro-4-methylbenzyl)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): 0.5713456
• LogD (pH = 7.4): 2.0809965
• Log P: 2.3074608
• 摩尔折射率: 100.5675 cm^3
• 极化性: 38.405933 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.68
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3