1-ethyl-8-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 570950
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: N1C(=O)N(C2(C1=O)CCN(Cc1c(n3nccc3)ccc(c1)F)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C19H22FN5O2/c1-2-24-18(27)22-17(26)19(24)6-10-23(11-7-19)13-14-12-15(20)4-5-16(14)25-9-3-8-21-25/h3-5,8-9,12H,2,6-7,10-11,13H2,1H3,(H,22,26,27)
• InChIKey: UKSMAKDELZGCPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.228199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4332664
• LogD (pH = 7.4): 0.33160257
• Log P: 1.2084891
• 摩尔折射率: 99.373 cm^3
• 极化性: 37.992107 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.33
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4