N'-(3-hydroxyphenyl)-N-{1-oxaspiro[4.4]nonan-3-yl}butanediamide

• ChemBase编号: 315006
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: O1C2(CC(NC(=O)CCC(=O)Nc3cc(O)ccc3)C1)CCCC2
• Canonical SMILES: O=C(NC1COC2(C1)CCCC2)CCC(=O)Nc1cccc(c1)O
• InChI: InChI=1S/C18H24N2O4/c21-15-5-3-4-13(10-15)19-16(22)6-7-17(23)20-14-11-18(24-12-14)8-1-2-9-18/h3-5,10,14,21H,1-2,6-9,11-12H2,(H,19,22)(H,20,23)
• InChIKey: FQMAIGKCGGSSMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-hydroxyphenyl)-N-{1-oxaspiro[4.4]nonan-3-yl}butanediamide
• IUPAC传统名: N'-(3-hydroxyphenyl)-N-{1-oxaspiro[4.4]nonan-3-yl}succinamide
• 别名: N-(3-hydroxyphenyl)-N'-1-oxaspiro[4.4]non-3-ylsuccinamide

理论计算性质

JChem

• Acid pKa: 9.237119
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3286049
• LogD (pH = 7.4): 1.3224485
• Log P: 1.328684
• 摩尔折射率: 90.427 cm^3
• 极化性: 34.70018 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.35
• LOG S: -3.99
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5