8-{[1-(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: 336294
• 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(Cc1cn(nc1)c1ccc(cc1)F)CC2)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C27H30FN5O3/c1-30-25(34)27(32(26(30)35)14-11-20-3-9-24(36-2)10-4-20)12-15-31(16-13-27)18-21-17-29-33(19-21)23-7-5-22(28)6-8-23/h3-10,17,19H,11-16,18H2,1-2H3
• InChIKey: MVZAIOGCLZAYLQ-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5344585
• LogD (pH = 7.4): 2.3042617
• Log P: 3.0605416
• 摩尔折射率: 135.3519 cm^3
• 极化性: 51.920017 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 3.24
• LOG S: -5.22
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6