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

• ChemBase编号: 845993
• 分子式: C24H33N5O4
• 平均质量: 455.54992
• 单一同位素质量: 455.25325456
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n[nH]c1)c1ccc(cc1)OC)CC2)CCOC)C(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]nc1c1ccc(cc1)OC)C(C)C
• InChI: InChI=1S/C24H33N5O4/c1-17(2)29-22(30)24(28(23(29)31)13-14-32-3)9-11-27(12-10-24)16-19-15-25-26-21(19)18-5-7-20(33-4)8-6-18/h5-8,15,17H,9-14,16H2,1-4H3,(H,25,26)
• InChIKey: ACNNKVLWNPYROP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.527598
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1183622
• LogD (pH = 7.4): 0.5968237
• Log P: 1.8825539
• 摩尔折射率: 126.0687 cm^3
• 极化性: 49.558147 Å^3
• 极化表面积: 91.0 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: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.62
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 5