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

• ChemBase编号: 504700
• 分子式: C27H30FN5O3
• 平均质量: 491.5572032
• 单一同位素质量: 491.23326807
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n[nH]c1)c1ccc(cc1)F)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c[nH]nc1c1ccc(cc1)F)CC
• InChI: InChI=1S/C27H30FN5O3/c1-3-33-26(35)32(17-19-5-4-6-23(15-19)36-2)25(34)27(33)11-13-31(14-12-27)18-21-16-29-30-24(21)20-7-9-22(28)10-8-20/h4-10,15-16H,3,11-14,17-18H2,1-2H3,(H,29,30)
• InChIKey: RLIZHIJCKUQPEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5013895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41559565
• LogD (pH = 7.4): 2.1435025
• Log P: 3.3801296
• 摩尔折射率: 135.4354 cm^3
• 极化性: 52.585716 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.15
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5