2-({2-[2-(dimethylamino)ethoxy]phenyl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 386927
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1c(OCCN(C)C)cccc1
• Canonical SMILES: CN(CCOc1ccccc1CN1CC2(CC1C(=O)O)CCNCC2)C
• InChI: InChI=1S/C20H31N3O3/c1-22(2)11-12-26-18-6-4-3-5-16(18)14-23-15-20(7-9-21-10-8-20)13-17(23)19(24)25/h3-6,17,21H,7-15H2,1-2H3,(H,24,25)
• InChIKey: KNKMJTASQNJAAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(dimethylamino)ethoxy]phenyl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-({2-[2-(dimethylamino)ethoxy]phenyl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-{2-[2-(dimethylamino)ethoxy]benzyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• LogD (pH = 5.5): -7.4542494
• LogD (pH = 7.4): -4.5922885
• Log P: -1.3001097
• 摩尔折射率: 102.5538 cm^3
• 极化性: 40.41494 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 1.5871539
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: 1.09
• LOG S: -4.84
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2