8-[(4-chloro-3-fluorophenyl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 394359
• 分子式: C16H20ClFN4O
• 平均质量: 338.8076032
• 单一同位素质量: 338.13096718
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1cc(c(cc1)Cl)F)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C16H20ClFN4O/c1-21(2)15-19-14(23)16(20-15)5-7-22(8-6-16)10-11-3-4-12(17)13(18)9-11/h3-4,9H,5-8,10H2,1-2H3,(H,19,20,23)
• InChIKey: JMERYEPSMDMXMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-chloro-3-fluorophenyl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-[(4-chloro-3-fluorophenyl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-(4-chloro-3-fluorobenzyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 12.776811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24032524
• LogD (pH = 7.4): 1.6055717
• Log P: 1.8853662
• 摩尔折射率: 88.4193 cm^3
• 极化性: 33.49615 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.46
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 3