8-[(2,3-dimethoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 597592
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(c(OC)ccc1)OC)CC2
• Canonical SMILES: COc1c(cccc1OC)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C19H26N2O5/c1-20-16(22)11-14(18(23)24)19(20)7-9-21(10-8-19)12-13-5-4-6-15(25-2)17(13)26-3/h4-6,14H,7-12H2,1-3H3,(H,23,24)
• InChIKey: FEBIYWVOHLHMMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-dimethoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(2,3-dimethoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(2,3-dimethoxybenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.565253
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3437269
• LogD (pH = 7.4): -2.4147298
• Log P: -2.3432076
• 摩尔折射率: 96.1202 cm^3
• 极化性: 37.450706 Å^3
• 极化表面积: 79.31 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: 1.06
• LOG S: -2.75
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5