tert-butyl N-[9-hydroxy-9-(trifluoromethyl)bicyclo[3.3.1]nonan-3-yl]carbamate

• ChemBase编号: 282150
• 分子式: C15H24F3NO3
• 平均质量: 323.3511696
• 单一同位素质量: 323.17082829
• SMILES: C1(C(F)(F)F)(C2CC(NC(=O)OC(C)(C)C)CC1CCC2)O
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC2CCCC(C1)C2(O)C(F)(F)F
• InChI: InChI=1S/C15H24F3NO3/c1-13(2,3)22-12(20)19-11-7-9-5-4-6-10(8-11)14(9,21)15(16,17)18/h9-11,21H,4-8H2,1-3H3,(H,19,20)
• InChIKey: BOFSILUSRBBRJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[9-hydroxy-9-(trifluoromethyl)bicyclo[3.3.1]nonan-3-yl]carbamate
• IUPAC传统名: tert-butyl N-[9-hydroxy-9-(trifluoromethyl)bicyclo[3.3.1]nonan-3-yl]carbamate
• 别名: tert-butyl N-[9-hydroxy-9-(trifluoromethyl)bicyclo[3.3.1]nonan-3-yl]carbamate

登记号

• MDL号: MFCD19442745
• PubChem SID: 180667681
• PubChem CID: 50986474

理论计算性质

• Acid pKa: 10.999286
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8688426
• LogD (pH = 7.4): 2.8687348
• Log P: 2.8688438
• 摩尔折射率: 74.5572 cm^3
• 极化性: 28.82733 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.589

产品相关信息

• 纯度: 95%