methyl 8-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 717391
• 分子式: C29H32N4O4
• 平均质量: 500.58878
• 单一同位素质量: 500.24235552
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1c(nn(c1)c1ccccc1)c1ccccc1)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cn(nc1c1ccccc1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C29H32N4O4/c1-3-18-37-33-26(34)19-25(28(35)36-2)29(33)14-16-31(17-15-29)20-23-21-32(24-12-8-5-9-13-24)30-27(23)22-10-6-4-7-11-22/h3-13,21,25H,1,14-20H2,2H3
• InChIKey: NJVVWYYFAHFPJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(1,3-diphenylpyrazol-4-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.858414
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.908249
• LogD (pH = 7.4): 2.6445348
• Log P: 3.8449078
• 摩尔折射率: 141.6017 cm^3
• 极化性: 56.63593 Å^3
• 极化表面积: 76.9 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: 6
• 质子供体: 0
• Log P: 3.8
• LOG S: -6.09
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 9