1-methyl-8-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 723609
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: c1(C(=O)N2CCC3(C(CC(=O)N3C)C(=O)O)CC2)cc(oc1C)C(C)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1cc(oc1C)C(C)C)C
• InChI: InChI=1S/C19H26N2O5/c1-11(2)15-9-13(12(3)26-15)17(23)21-7-5-19(6-8-21)14(18(24)25)10-16(22)20(19)4/h9,11,14H,5-8,10H2,1-4H3,(H,24,25)
• InChIKey: XGMKLSNJVPUYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(5-isopropyl-2-methylfuran-3-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(5-isopropyl-2-methyl-3-furoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.211148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82691854
• LogD (pH = 7.4): -2.544617
• Log P: 0.48122576
• 摩尔折射率: 95.3313 cm^3
• 极化性: 36.026157 Å^3
• 极化表面积: 91.06 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: 1
• Log P: 1.6
• LOG S: -3.21
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 3