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

• ChemBase编号: 454535
• 分子式: C19H20FN5O3
• 平均质量: 385.3922032
• 单一同位素质量: 385.15501775
• SMILES: c1(C(=O)N2CCC3(N=C(NC3=O)COc3cc(F)ccc3)CC2)n(ncc1)C
• Canonical SMILES: Fc1cccc(c1)OCC1=NC2(C(=O)N1)CCN(CC2)C(=O)c1ccnn1C
• InChI: InChI=1S/C19H20FN5O3/c1-24-15(5-8-21-24)17(26)25-9-6-19(7-10-25)18(27)22-16(23-19)12-28-14-4-2-3-13(20)11-14/h2-5,8,11H,6-7,9-10,12H2,1H3,(H,22,23,27)
• InChIKey: RGUCYYUCIQZTNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-8-(1-methyl-1H-pyrazole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-8-(2-methylpyrazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-[(3-fluorophenoxy)methyl]-8-[(1-methyl-1H-pyrazol-5-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): 0.23915155
• LogD (pH = 7.4): 0.23946929
• Log P: 0.23947532
• 摩尔折射率: 109.8185 cm^3
• 极化性: 37.010662 Å^3
• 极化表面积: 88.82 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: -0.91
• LOG S: -2.55
• 极化表面积: 88.82 Å^2
• 可自由旋转的化学键: 4