8-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 522280
• 分子式: C17H19F2N3O4
• 平均质量: 367.3472664
• 单一同位素质量: 367.13436254
• SMILES: N1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2OC(Oc2cc1)(F)F)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C17H19F2N3O4/c1-2-22-15(24)20-14(23)16(22)5-7-21(8-6-16)10-11-3-4-12-13(9-11)26-17(18,19)25-12/h3-4,9H,2,5-8,10H2,1H3,(H,20,23,24)
• InChIKey: GTJWWWYUECLUIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.461521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4251875
• LogD (pH = 7.4): 1.3449817
• Log P: 2.1256678
• 摩尔折射率: 84.6317 cm^3
• 极化性: 33.3343 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.29
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3