ethyl 4-{[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 377995
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCC2(C1)CCCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C24H34N4O2/c1-2-30-23(29)22-21(16-25-26-22)17-28-15-12-24(19-28)11-7-14-27(18-24)13-6-10-20-8-4-3-5-9-20/h3-5,8-9,16H,2,6-7,10-15,17-19H2,1H3,(H,25,26)
• InChIKey: DMRIZQVZAUPQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.264474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44377166
• LogD (pH = 7.4): 1.2298808
• Log P: 3.1744213
• 摩尔折射率: 121.4402 cm^3
• 极化性: 46.624577 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.37
• LOG S: -3.75
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7