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

• ChemBase编号: 410624
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CC2(CC1)CNCCC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCC2(C1)CCCNC2)n1cccn1
• InChI: InChI=1S/C19H26N4O/c1-24-17-4-5-18(23-10-3-9-21-23)16(12-17)13-22-11-7-19(15-22)6-2-8-20-14-19/h3-5,9-10,12,20H,2,6-8,11,13-15H2,1H3
• InChIKey: HJRQAAZGYBDUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 2-[5-methoxy-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: 1
• LogD (pH = 5.5): -3.386745
• LogD (pH = 7.4): -1.2306049
• Log P: 2.0075243
• 摩尔折射率: 96.9125 cm^3
• 极化性: 38.105366 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.36
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 4