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

• ChemBase编号: 718156
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc(c(cc1)OC)OC)CC2)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C19H28N2O4/c1-20-13-19(11-15(20)18(22)23)6-8-21(9-7-19)12-14-4-5-16(24-2)17(10-14)25-3/h4-5,10,15H,6-9,11-13H2,1-3H3,(H,22,23)
• InChIKey: ZXRRSHPSHXEHIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6476382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8840594
• LogD (pH = 7.4): -2.1251307
• Log P: -1.1682543
• 摩尔折射率: 96.2926 cm^3
• 极化性: 37.731697 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.96
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5