7-(propan-2-yl)-2-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 342599
• 分子式: C16H24F4N2O3
• 平均质量: 368.3669728
• 单一同位素质量: 368.17230552
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)COCC(C(F)F)(F)F)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)COCC(C(F)F)(F)F
• InChI: InChI=1S/C16H24F4N2O3/c1-11(2)22-6-3-4-15(14(22)24)5-7-21(9-15)12(23)8-25-10-16(19,20)13(17)18/h11,13H,3-10H2,1-2H3
• InChIKey: DHZZTSIAMXOPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-2-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[(2,2,3,3-tetrafluoropropoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 19.803413
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1352122
• LogD (pH = 7.4): 1.1352128
• Log P: 1.1352128
• 摩尔折射率: 81.7214 cm^3
• 极化性: 31.14458 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.58
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6