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

• ChemBase编号: 846385
• 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)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c[nH]nc1c1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C27H30FN5O3/c1-36-16-15-32-25(34)27(33(26(32)35)18-20-5-3-2-4-6-20)11-13-31(14-12-27)19-22-17-29-30-24(22)21-7-9-23(28)10-8-21/h2-10,17H,11-16,18-19H2,1H3,(H,29,30)
• InChIKey: JTOYDCGAEMETNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-methoxyethyl)-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): 0.15906517
• LogD (pH = 7.4): 1.8835381
• Log P: 3.1340172
• 摩尔折射率: 135.2671 cm^3
• 极化性: 52.602608 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.71
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 7