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

• ChemBase编号: 647689
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN1CCC2(CC1)CCOCC2)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C22H34N2O2/c1-25-21-5-4-19(16-20(21)18-23-10-2-3-11-23)17-24-12-6-22(7-13-24)8-14-26-15-9-22/h4-5,16H,2-3,6-15,17-18H2,1H3
• InChIKey: LHJHTSFPHBTPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[4-methoxy-3-(pyrrolidin-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): -3.1365383
• LogD (pH = 7.4): 0.32752424
• Log P: 2.7190816
• 摩尔折射率: 107.8626 cm^3
• 极化性: 42.033627 Å^3
• 极化表面积: 24.94 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: 2.23
• LOG S: -2.71
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5