2-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 616853
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC2(CN(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1)CCN(C2)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C23H34N4O/c1-18-5-6-19(2)21(13-18)22-20(14-24-25-22)15-27-10-8-23(17-27)7-4-9-26(16-23)11-12-28-3/h5-6,13-14H,4,7-12,15-17H2,1-3H3,(H,24,25)
• InChIKey: IGOQWKVPWRVKCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 14.4866495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5518149
• LogD (pH = 7.4): 1.1533056
• Log P: 3.7795517
• 摩尔折射率: 116.9598 cm^3
• 极化性: 46.04509 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -2.73
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5