2-(3-methoxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 477765
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)c2cc(c(cc2)C)OC)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: COc1cc(ccc1C)C(=O)N1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C18H24N2O4/c1-12-3-4-13(9-15(12)24-2)16(21)20-11-18(5-7-19-8-6-18)10-14(20)17(22)23/h3-4,9,14,19H,5-8,10-11H2,1-2H3,(H,22,23)
• InChIKey: ACEYFDAZINHGJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4759612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1491033
• LogD (pH = 7.4): -1.1466781
• Log P: -1.1461792
• 摩尔折射率: 89.905 cm^3
• 极化性: 34.62727 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.42
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3