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

• ChemBase编号: 581179
• 分子式: C17H26N2O5
• 平均质量: 338.39874
• 单一同位素质量: 338.18417194
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)C1(COC)CCC1)CC2
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C17H26N2O5/c1-18-13(20)10-12(14(21)22)17(18)6-8-19(9-7-17)15(23)16(11-24-2)4-3-5-16/h12H,3-11H2,1-2H3,(H,21,22)
• InChIKey: WHBBWICDXWMSMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(methoxymethyl)cyclobutanecarbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[1-(methoxymethyl)cyclobutanecarbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[1-(methoxymethyl)cyclobutyl]carbonyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.130764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0415068
• LogD (pH = 7.4): -3.7364345
• Log P: -0.65707755
• 摩尔折射率: 85.8795 cm^3
• 极化性: 33.58647 Å^3
• 极化表面积: 87.15 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: -0.13
• LOG S: -2.87
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4