2-[(2,4,5-trimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 635035
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1CN1CC2(CC1C(=O)O)CCNCC2)OC
• InChI: InChI=1S/C19H28N2O5/c1-24-15-9-17(26-3)16(25-2)8-13(15)11-21-12-19(4-6-20-7-5-19)10-14(21)18(22)23/h8-9,14,20H,4-7,10-12H2,1-3H3,(H,22,23)
• InChIKey: UFCGCIXZHWMUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,4,5-trimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-[(2,4,5-trimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(2,4,5-trimethoxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1865624
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.5718675
• LogD (pH = 7.4): -3.0209014
• Log P: -1.5198073
• 摩尔折射率: 97.4611 cm^3
• 极化性: 38.426456 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.9
• LOG S: -4.7
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 6