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

• ChemBase编号: 786450
• 分子式: C22H30F2N2O2
• 平均质量: 392.4826064
• 单一同位素质量: 392.22753465
• SMILES: N1(C(=O)C2CCCC2)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)C1CCCC1
• InChI: InChI=1S/C22H30F2N2O2/c1-15-6-7-17(20(24)19(15)23)12-25-10-8-22(28)9-11-26(14-18(22)13-25)21(27)16-4-2-3-5-16/h6-7,16,18,28H,2-5,8-14H2,1H3/t18-,22-/m1/s1
• InChIKey: BTGYJGYWIZRENY-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(2,3-difluoro-4-methylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(2,3-difluoro-4-methylphenyl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-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): 1.0159137
• LogD (pH = 7.4): 2.5255651
• Log P: 2.7520294
• 摩尔折射率: 105.1685 cm^3
• 极化性: 40.237762 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: 2.58
• LOG S: -4.26
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3