8-{[1-(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: 545683
• 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(Cc1cn(nc1)c1ccc(cc1)F)CC2)C)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCc1ccccc1
• InChI: InChI=1S/C26H28FN5O2/c1-29-25(34)31(14-11-20-5-3-2-4-6-20)24(33)26(29)12-15-30(16-13-26)18-21-17-28-32(19-21)23-9-7-22(27)8-10-23/h2-10,17,19H,11-16,18H2,1H3
• InChIKey: LDYCGLWUKQAXDL-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6617058
• LogD (pH = 7.4): 2.433531
• Log P: 3.2182128
• 摩尔折射率: 128.8887 cm^3
• 极化性: 49.392735 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.32
• LOG S: -5.77
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6