methyl 1-methoxy-8-[(3-methylquinoxalin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 355650
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(Cc1nc3c(nc1C)cccc3)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)Cc1nc2ccccc2nc1C)C(=O)OC
• InChI: InChI=1S/C21H26N4O4/c1-14-18(23-17-7-5-4-6-16(17)22-14)13-24-10-8-21(9-11-24)15(20(27)28-2)12-19(26)25(21)29-3/h4-7,15H,8-13H2,1-3H3
• InChIKey: DNUSICBUWZMFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-8-[(3-methylquinoxalin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-methoxy-8-[(3-methylquinoxalin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-methoxy-8-[(3-methyl-2-quinoxalinyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.876966
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3364961
• LogD (pH = 7.4): 0.24519749
• Log P: 0.5334383
• 摩尔折射率: 104.7748 cm^3
• 极化性: 42.655216 Å^3
• 极化表面积: 84.86 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: 7
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.71
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5