ethyl 4-[({1-oxaspiro[4.4]nonan-3-yl}carbamoyl)amino]benzoate

• ChemBase编号: 789883
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C(=O)(NC1CC2(OC1)CCCC2)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C18H24N2O4/c1-2-23-16(21)13-5-7-14(8-6-13)19-17(22)20-15-11-18(24-12-15)9-3-4-10-18/h5-8,15H,2-4,9-12H2,1H3,(H2,19,20,22)
• InChIKey: GUCPNVJEJKCGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({1-oxaspiro[4.4]nonan-3-yl}carbamoyl)amino]benzoate
• IUPAC传统名: ethyl 4-[({1-oxaspiro[4.4]nonan-3-yl}carbamoyl)amino]benzoate
• 别名: ethyl 4-{[(1-oxaspiro[4.4]non-3-ylamino)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.760098
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6410685
• LogD (pH = 7.4): 2.6410668
• Log P: 2.6410685
• 摩尔折射率: 91.1812 cm^3
• 极化性: 34.75596 Å^3
• 极化表面积: 76.66 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: 2
• Log P: 3.34
• LOG S: -4.48
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5