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

• ChemBase编号: 388466
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: c12c(nn(c1CCN(C(=O)C1C3(OC(=O)C1)CCCCC3)C2)CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1CC(=O)OC21CCCCC2)CCc1ccccc1
• InChI: InChI=1S/C27H33N3O5/c1-2-34-26(33)24-20-18-29(25(32)21-17-23(31)35-27(21)13-7-4-8-14-27)15-12-22(20)30(28-24)16-11-19-9-5-3-6-10-19/h3,5-6,9-10,21H,2,4,7-8,11-18H2,1H3
• InChIKey: ZXHITLVULPBPMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-1-(2-phenylethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3344426
• LogD (pH = 7.4): 3.3344429
• Log P: 3.3344429
• 摩尔折射率: 141.4964 cm^3
• 极化性: 50.28697 Å^3
• 极化表面积: 90.73 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: 7
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.79
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5