8-[5-(methoxymethyl)furan-2-carbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 756137
• 分子式: C17H22N2O6
• 平均质量: 350.36638
• 单一同位素质量: 350.14778643
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1oc(cc1)COC)CC2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C17H22N2O6/c1-18-14(20)9-12(16(22)23)17(18)5-7-19(8-6-17)15(21)13-4-3-11(25-13)10-24-2/h3-4,12H,5-10H2,1-2H3,(H,22,23)
• InChIKey: VDVIMLHOWMMZAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(methoxymethyl)furan-2-carbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[5-(methoxymethyl)furan-2-carbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[5-(methoxymethyl)-2-furoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1585326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4476216
• LogD (pH = 7.4): -4.150853
• Log P: -1.0896131
• 摩尔折射率: 87.3584 cm^3
• 极化性: 33.26487 Å^3
• 极化表面积: 100.29 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: 6
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.82
• 极化表面积: 100.29 Å^2
• 可自由旋转的化学键: 4