1-(5-{2-azaspiro[4.4]nonan-2-ylmethyl}-2-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 484293
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N1(CC2(CC1)CCCC2)Cc1cc(OCC(CN2CCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CN1CCC2(C1)CCCC2
• InChI: InChI=1S/C23H36N2O3/c1-27-21-7-6-19(15-25-13-10-23(18-25)8-2-3-9-23)14-22(21)28-17-20(26)16-24-11-4-5-12-24/h6-7,14,20,26H,2-5,8-13,15-18H2,1H3
• InChIKey: LWMGHJXZHCQIEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{2-azaspiro[4.4]nonan-2-ylmethyl}-2-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-{2-azaspiro[4.4]nonan-2-ylmethyl}-2-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[5-(2-azaspiro[4.4]non-2-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3345814
• LogD (pH = 7.4): -0.071109936
• Log P: 2.9675896
• 摩尔折射率: 112.8602 cm^3
• 极化性: 44.47267 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.29
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8