9-(2,6-difluoro-4-methoxybenzoyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 675551
• 分子式: C20H24F2N2O3
• 平均质量: 378.4129664
• 单一同位素质量: 378.17549908
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC=C)CC2)c(cc(cc1F)OC)F
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)c2c(F)cc(cc2F)OC)CCC1=O
• InChI: InChI=1S/C20H24F2N2O3/c1-3-8-24-13-20(5-4-17(24)25)6-9-23(10-7-20)19(26)18-15(21)11-14(27-2)12-16(18)22/h3,11-12H,1,4-10,13H2,2H3
• InChIKey: KJTWDMCKRXKJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-difluoro-4-methoxybenzoyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,6-difluoro-4-methoxybenzoyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-(2,6-difluoro-4-methoxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0147638
• LogD (pH = 7.4): 2.014764
• Log P: 2.014764
• 摩尔折射率: 98.1506 cm^3
• 极化性: 36.721664 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.38
• LOG S: -3.14
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4