7-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 443229
• 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)CN1CC2(COCC2)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCCC2(C1)COCC2
• InChI: InChI=1S/C20H27N3O2/c1-24-19-5-4-17(12-18(19)14-23-10-3-8-21-23)13-22-9-2-6-20(15-22)7-11-25-16-20/h3-5,8,10,12H,2,6-7,9,11,13-16H2,1H3
• InChIKey: QOAWSSPRUJDHIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-2-oxa-7-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): -0.7292164
• LogD (pH = 7.4): 0.926449
• Log P: 2.3914669
• 摩尔折射率: 110.3859 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: 2.56
• LOG S: -3.67
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5