8-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 331857
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN1CCC2(OCC(C2)O)CC1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CCC2(CC1)OCC(C2)O
• InChI: InChI=1S/C21H32N2O3/c1-25-20-5-4-17(12-18(20)15-22-8-2-3-9-22)14-23-10-6-21(7-11-23)13-19(24)16-26-21/h4-5,12,19,24H,2-3,6-11,13-16H2,1H3
• InChIKey: IGDXFTLYNVKAGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.37293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.50518
• LogD (pH = 7.4): -1.0204687
• Log P: 1.2472202
• 摩尔折射率: 104.3716 cm^3
• 极化性: 40.798042 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.2
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5