3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 456381
• 分子式: C29H33N5O3
• 平均质量: 499.60402
• 单一同位素质量: 499.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]nc1c1ccccc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H33N5O3/c1-37-16-15-33-28(36)34(25-17-22-9-5-6-10-23(22)18-25)27(35)29(33)11-13-32(14-12-29)20-24-19-30-31-26(24)21-7-3-2-4-8-21/h2-10,19,25H,11-18,20H2,1H3,(H,30,31)
• InChIKey: FZJZZAWVQOKGGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.475458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32763165
• LogD (pH = 7.4): 2.021114
• Log P: 3.3796322
• 摩尔折射率: 142.7855 cm^3
• 极化性: 55.905922 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: 2.89
• LOG S: -5.72
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6