2-cyclopropyl-8-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 552002
• 分子式: C17H24F4N2O3
• 平均质量: 380.3776728
• 单一同位素质量: 380.17230552
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)COCC(C(F)F)(F)F)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)COCC(C(F)F)(F)F
• InChI: InChI=1S/C17H24F4N2O3/c18-15(19)17(20,21)11-26-8-14(25)22-7-1-5-16(9-22)6-4-13(24)23(10-16)12-2-3-12/h12,15H,1-11H2
• InChIKey: AHGFLERVCPBZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(2,2,3,3-tetrafluoropropoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.80788
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9159358
• LogD (pH = 7.4): 0.91593605
• Log P: 0.91593605
• 摩尔折射率: 84.1604 cm^3
• 极化性: 32.2554 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: 1.74
• LOG S: -3.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6