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

• ChemBase编号: 577716
• 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(CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-19-16(21)11-15(17(22)23)18(19)6-8-20(9-7-18)12-13-4-3-5-14(10-13)24-2/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: ZGQGIADMHGAFBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8332846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1910772
• LogD (pH = 7.4): -2.2171829
• Log P: -2.186812
• 摩尔折射率: 89.657 cm^3
• 极化性: 34.91095 Å^3
• 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

Provided by Chembridge

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