(4aR,8aR)-2-[(2-chloro-5-fluorophenyl)methyl]-7-cyclobutanecarbonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 703660
• 分子式: C20H26ClFN2O2
• 平均质量: 380.8840432
• 单一同位素质量: 380.16668398
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(ccc(c1)F)Cl)O
• Canonical SMILES: Fc1ccc(c(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O)Cl
• InChI: InChI=1S/C20H26ClFN2O2/c21-18-5-4-17(22)10-15(18)11-23-8-6-20(26)7-9-24(13-16(20)12-23)19(25)14-2-1-3-14/h4-5,10,14,16,26H,1-3,6-9,11-13H2/t16-,20-/m1/s1
• InChIKey: KVJKKGUZFLXKHI-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-[(2-chloro-5-fluorophenyl)methyl]-7-cyclobutanecarbonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[(2-chloro-5-fluorophenyl)methyl]-7-cyclobutanecarbonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(2-chloro-5-fluorobenzyl)-7-(cyclobutylcarbonyl)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): 0.5443893
• LogD (pH = 7.4): 2.0393064
• Log P: 2.255382
• 摩尔折射率: 100.1147 cm^3
• 极化性: 38.83864 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: 2.14
• LOG S: -3.8
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3