8-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 675206
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CCC2(OCC(C2)O)CC1
• Canonical SMILES: OC1COC2(C1)CCN(CC2)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C19H25N3O2/c1-15-3-4-18(22-8-2-7-20-22)16(11-15)13-21-9-5-19(6-10-21)12-17(23)14-24-19/h2-4,7-8,11,17,23H,5-6,9-10,12-14H2,1H3
• InChIKey: WXIMIKYALGBNLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.372929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.093394
• LogD (pH = 7.4): 0.67601526
• Log P: 1.6569371
• 摩尔折射率: 95.2276 cm^3
• 极化性: 37.121666 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.36
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3