2-(3-fluorophenoxymethyl)-8-(5-methylpyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 725761
• 分子式: C21H21FN4O3
• 平均质量: 396.4148432
• 单一同位素质量: 396.15976877
• SMILES: C12(N=C(NC1=O)COc1cc(F)ccc1)CCN(C(=O)c1cc(cnc1)C)CC2
• Canonical SMILES: Fc1cccc(c1)OCC1=NC2(C(=O)N1)CCN(CC2)C(=O)c1cncc(c1)C
• InChI: InChI=1S/C21H21FN4O3/c1-14-9-15(12-23-11-14)19(27)26-7-5-21(6-8-26)20(28)24-18(25-21)13-29-17-4-2-3-16(22)10-17/h2-4,9-12H,5-8,13H2,1H3,(H,24,25,28)
• InChIKey: PGZHNIWKGXRCOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-8-(5-methylpyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-8-(5-methylpyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-[(3-fluorophenoxy)methyl]-8-[(5-methylpyridin-3-yl)carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 12.6951065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1721513
• LogD (pH = 7.4): 1.1871656
• Log P: 1.1873631
• 摩尔折射率: 103.9219 cm^3
• 极化性: 39.24407 Å^3
• 极化表面积: 83.89 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: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.29
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 4