2-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 638463
• 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)CCNCC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCC2(C1)CCNCC2)n1cccn1
• InChI: InChI=1S/C19H26N4O/c1-24-17-3-4-18(23-11-2-8-21-23)16(13-17)14-22-12-7-19(15-22)5-9-20-10-6-19/h2-4,8,11,13,20H,5-7,9-10,12,14-15H2,1H3
• InChIKey: XLRHFVYDEBOOPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane
• 别名: 2-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-2,8-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): -4.7200794
• LogD (pH = 7.4): -2.847567
• Log P: 1.8516167
• 摩尔折射率: 97.0665 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: 1.97
• LOG S: -2.25
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 4