(4aR,8aR)-2-cyclopentanecarbonyl-7-[(5-fluoro-2-methylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 782260
• 分子式: C22H31FN2O2
• 平均质量: 374.4921432
• 单一同位素质量: 374.23695646
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(ccc(c1)F)C)O
• Canonical SMILES: Fc1ccc(c(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O)C
• InChI: InChI=1S/C22H31FN2O2/c1-16-6-7-20(23)12-18(16)13-24-10-8-22(27)9-11-25(15-19(22)14-24)21(26)17-4-2-3-5-17/h6-7,12,17,19,27H,2-5,8-11,13-15H2,1H3/t19-,22-/m1/s1
• InChIKey: VRUAVVFYZKDEMZ-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(5-fluoro-2-methylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(5-fluoro-2-methylphenyl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-(5-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): -0.036188677
• LogD (pH = 7.4): 1.7379258
• Log P: 2.6093276
• 摩尔折射率: 104.9521 cm^3
• 极化性: 40.53862 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: 2.62
• LOG S: -4.17
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3