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

• ChemBase编号: 349403
• 分子式: C26H28FN5O2
• 平均质量: 461.5312232
• 单一同位素质量: 461.22270338
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n[nH]c1)c1ccc(cc1)F)CC2)C)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCc1ccccc1
• InChI: InChI=1S/C26H28FN5O2/c1-30-25(34)32(14-11-19-5-3-2-4-6-19)24(33)26(30)12-15-31(16-13-26)18-21-17-28-29-23(21)20-7-9-22(27)10-8-20/h2-10,17H,11-16,18H2,1H3,(H,28,29)
• InChIKey: DYBIFERHHIEBSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.01
• LOG S: -5.01
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.48201457
• LogD (pH = 7.4): 2.2020812
• Log P: 3.469654
• 摩尔折射率: 128.9786 cm^3
• 极化性: 50.06521 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.5013895
• 质子受体: 4
• 质子供体: 1