methyl 5-{7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate

• ChemBase编号: 622151
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)CCCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)C
• InChI: InChI=1S/C22H30N2O4/c1-17-6-3-7-18(14-17)15-23-12-5-10-22(21(23)27)11-13-24(16-22)19(25)8-4-9-20(26)28-2/h3,6-7,14H,4-5,8-13,15-16H2,1-2H3
• InChIKey: DZXHVKADRGRHES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate
• 别名: methyl 5-[7-(3-methylbenzyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-5-oxopentanoate

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0221925
• LogD (pH = 7.4): 2.0221927
• Log P: 2.0221927
• 摩尔折射率: 106.7894 cm^3
• 极化性: 41.45072 Å^3
• 极化表面积: 66.92 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.8
• 极化表面积: 66.92 Å^2