3-methyl-7-[2-(2-methylphenoxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 485307
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)COc1c(C)cccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)COc1ccccc1C
• InChI: InChI=1S/C16H20N2O4/c1-12-5-3-4-6-13(12)21-9-14(19)18-8-7-16(11-18)10-17(2)15(20)22-16/h3-6H,7-11H2,1-2H3
• InChIKey: IJCXOKMFDDTTMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(2-methylphenoxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[2-(2-methylphenoxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(2-methylphenoxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 16.557978
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0126644
• LogD (pH = 7.4): 1.0126644
• Log P: 1.0126644
• 摩尔折射率: 79.6637 cm^3
• 极化性: 31.040726 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.32
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3