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

• ChemBase编号: 765605
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CC2(CN(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1)CCN(C2)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C22H32N4O/c1-19-5-6-21(26-11-4-9-23-26)20(15-19)16-25-12-8-22(18-25)7-3-10-24(17-22)13-14-27-2/h4-6,9,11,15H,3,7-8,10,12-14,16-18H2,1-2H3
• InChIKey: ZVJIDYXNSRETTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4644496
• LogD (pH = 7.4): 0.14725761
• Log P: 3.0146892
• 摩尔折射率: 111.8287 cm^3
• 极化性: 43.580013 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -1.81
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5