methyl 1-(benzyloxy)-8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 324904
• 分子式: C28H32N4O5
• 平均质量: 504.57748
• 单一同位素质量: 504.23727014
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1ccccc1)CCN(Cc1cn(nc1)c1c(OC)cccc1)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cnn(c1)c1ccccc1OC)OCc1ccccc1
• InChI: InChI=1S/C28H32N4O5/c1-35-25-11-7-6-10-24(25)31-19-22(17-29-31)18-30-14-12-28(13-15-30)23(27(34)36-2)16-26(33)32(28)37-20-21-8-4-3-5-9-21/h3-11,17,19,23H,12-16,18,20H2,1-2H3
• InChIKey: HTMGZXCNXKICSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(benzyloxy)-8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(benzyloxy)-8-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(benzyloxy)-8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.857113
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4312962
• LogD (pH = 7.4): 2.1465578
• Log P: 2.647384
• 摩尔折射率: 138.7506 cm^3
• 极化性: 54.35195 Å^3
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.2
• LOG S: -5.61
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 9