1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 692048
• 分子式: C14H23F4N3O
• 平均质量: 325.3455328
• 单一同位素质量: 325.17772525
• SMILES: C12(N(CCN(C1)CCC(C(F)F)(F)F)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)CCC(C(F)F)(F)F
• InChI: InChI=1S/C14H23F4N3O/c1-20-8-9-21(7-5-14(17,18)12(15)16)10-13(20)3-2-11(22)19-6-4-13/h12H,2-10H2,1H3,(H,19,22)
• InChIKey: LMUHLDRVCMPFOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 12.832027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5063696
• LogD (pH = 7.4): -0.9898636
• Log P: 0.7669319
• 摩尔折射率: 74.4325 cm^3
• 极化性: 28.444468 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.78
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4