2-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 431442
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC2(CN(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1)CCN(C2)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C23H34N4O/c1-19-14-20(2)21(22(15-19)27-10-5-8-24-27)16-26-11-7-23(18-26)6-4-9-25(17-23)12-13-28-3/h5,8,10,14-15H,4,6-7,9,11-13,16-18H2,1-3H3
• InChIKey: AESSXTZRMJWKSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-7-(2-methoxyethyl)-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): -2.0165634
• LogD (pH = 7.4): 0.5154082
• Log P: 3.5281107
• 摩尔折射率: 116.8699 cm^3
• 极化性: 45.347775 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: 4.09
• LOG S: -2.05
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5