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

• ChemBase编号: 536058
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-19-16(21)11-14(17(22)23)18(19)7-9-20(10-8-18)12-13-5-3-4-6-15(13)24-2/h3-6,14H,7-12H2,1-2H3,(H,22,23)
• InChIKey: BWBYKFOGDPQJTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.6539767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1893668
• LogD (pH = 7.4): -2.2296927
• Log P: -2.1872213
• 摩尔折射率: 89.657 cm^3
• 极化性: 34.911156 Å^3

Provided by Chembridge

• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.68