9-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 835302
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CCC2(CC1)CCOCC2)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C21H29N3O2/c1-25-20-4-3-18(15-19(20)17-24-10-2-9-22-24)16-23-11-5-21(6-12-23)7-13-26-14-8-21/h2-4,9-10,15H,5-8,11-14,16-17H2,1H3
• InChIKey: OMXRXAKPNKZSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-3-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40704235
• LogD (pH = 7.4): 1.3308908
• Log P: 2.5242205
• 摩尔折射率: 115.2949 cm^3
• 极化性: 40.18147 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: 1.81
• LOG S: -2.33
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5