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

• ChemBase编号: 715684
• 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)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C27H30FN5O3/c1-31-25(34)27(33(26(31)35)14-11-19-3-9-23(36-2)10-4-19)12-15-32(16-13-27)18-21-17-29-30-24(21)20-5-7-22(28)8-6-20/h3-10,17H,11-16,18H2,1-2H3,(H,29,30)
• InChIKey: ZZOBCXXBOQJBFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-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): 0.34744892
• LogD (pH = 7.4): 2.0753558
• Log P: 3.3119826
• 摩尔折射率: 135.4418 cm^3
• 极化性: 52.587803 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: 2.93
• LOG S: -5.07
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6