8-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 609277
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CCC2(OCCC2)CC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCC2(CC1)CCCO2
• InChI: InChI=1S/C20H27N3O2/c1-24-19-5-4-17(14-18(19)16-23-10-3-9-21-23)15-22-11-7-20(8-12-22)6-2-13-25-20/h3-5,9-10,14H,2,6-8,11-13,15-16H2,1H3
• InChIKey: LYBIBURPSABAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.68148494
• LogD (pH = 7.4): 1.0686014
• Log P: 2.2000568
• 摩尔折射率: 110.486 cm^3
• 极化性: 38.338856 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.71
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5