1-methyl-8-[(5-methylfuran-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 533218
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1oc(cc1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(o1)C)C
• InChI: InChI=1S/C16H22N2O4/c1-11-3-4-12(22-11)10-18-7-5-16(6-8-18)13(15(20)21)9-14(19)17(16)2/h3-4,13H,5-10H2,1-2H3,(H,20,21)
• InChIKey: FPBOVUKYXOWBNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.08512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7707436
• LogD (pH = 7.4): -2.7977936
• Log P: -2.7626479
• 摩尔折射率: 80.7344 cm^3
• 极化性: 31.060299 Å^3
• 极化表面积: 73.99 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: 0.94
• LOG S: -2.24
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3