ethyl 1-[(4-methoxyphenyl)methyl]-5-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 512053
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: c12c(nn(c1CCN(C(=O)C1C3(OC(=O)C1)CCCCC3)C2)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1CC(=O)OC21CCCCC2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H33N3O6/c1-3-35-26(33)24-20-17-29(25(32)21-15-23(31)36-27(21)12-5-4-6-13-27)14-11-22(20)30(28-24)16-18-7-9-19(34-2)10-8-18/h7-10,21H,3-6,11-17H2,1-2H3
• InChIKey: YKCCFULIXRXNGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-methoxyphenyl)methyl]-5-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-methoxyphenyl)methyl]-5-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(4-methoxybenzyl)-5-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 18.224722
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8881102
• LogD (pH = 7.4): 2.8881104
• Log P: 2.8881104
• 摩尔折射率: 143.2046 cm^3
• 极化性: 51.06263 Å^3
• 极化表面积: 99.96 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: 8
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.96
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 4