8-[2-(2,6-dimethoxyphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 610071
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1C(C(=O)O)CC2(C1)CCN(CC2)CCOc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1OCCN1CCC2(CC1)CNC(C2)C(=O)O)OC
• InChI: InChI=1S/C19H28N2O5/c1-24-15-4-3-5-16(25-2)17(15)26-11-10-21-8-6-19(7-9-21)12-14(18(22)23)20-13-19/h3-5,14,20H,6-13H2,1-2H3,(H,22,23)
• InChIKey: BARCSHHBXGRSSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2,6-dimethoxyphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[2-(2,6-dimethoxyphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[2-(2,6-dimethoxyphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.9349009
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.9710047
• LogD (pH = 7.4): -2.1991522
• Log P: -1.278982
• 摩尔折射率: 96.9375 cm^3
• 极化性: 38.433117 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.13
• LOG S: -4.89
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7