1-methyl-8-{[3-(5-methylfuran-2-yl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 454982
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccc(c1)c1ccc(o1)C)C
• InChI: InChI=1S/C22H26N2O4/c1-15-6-7-19(28-15)17-5-3-4-16(12-17)14-24-10-8-22(9-11-24)18(21(26)27)13-20(25)23(22)2/h3-7,12,18H,8-11,13-14H2,1-2H3,(H,26,27)
• InChIKey: IRLZPQPCRUWIBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-{[3-(5-methylfuran-2-yl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-{[3-(5-methylfuran-2-yl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-[3-(5-methyl-2-furyl)benzyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9833517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1307194
• LogD (pH = 7.4): -1.1399934
• Log P: -1.1239316
• 摩尔折射率: 105.8706 cm^3
• 极化性: 41.946384 Å^3
• 极化表面积: 73.99 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: 2.85
• LOG S: -4.42
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4