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

• ChemBase编号: 864803
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(c(F)ccc1)C)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cccc(c1C)F)O)C1CCC1
• InChI: InChI=1S/C21H29FN2O2/c1-15-17(6-3-7-19(15)22)12-23-10-8-21(26)9-11-24(14-18(21)13-23)20(25)16-4-2-5-16/h3,6-7,16,18,26H,2,4-5,8-14H2,1H3/t18-,21-/m1/s1
• InChIKey: IGADJMOJEYEDKS-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(3-fluoro-2-methylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(3-fluoro-2-methylphenyl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-(3-fluoro-2-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): -0.50444144
• LogD (pH = 7.4): 1.2693343
• Log P: 2.164759
• 摩尔折射率: 100.3511 cm^3
• 极化性: 38.70214 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: 2.05
• LOG S: -3.58
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3