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

• ChemBase编号: 593573
• 分子式: C25H34N4O4
• 平均质量: 454.56186
• 单一同位素质量: 454.25800559
• SMILES: C12(C(CC(=O)N1OCCC(C)C)C(=O)OC)CCN(Cc1nc3c(nc1C)cccc3)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1nc2ccccc2nc1C)OCCC(C)C
• InChI: InChI=1S/C25H34N4O4/c1-17(2)9-14-33-29-23(30)15-19(24(31)32-4)25(29)10-12-28(13-11-25)16-22-18(3)26-20-7-5-6-8-21(20)27-22/h5-8,17,19H,9-16H2,1-4H3
• InChIKey: WNSQXPCHKIDRTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(3-methylbutoxy)-8-[(3-methylquinoxalin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(3-methylbutoxy)-8-[(3-methylquinoxalin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(3-methylbutoxy)-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: 18.86857
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2744221
• LogD (pH = 7.4): 1.8561157
• Log P: 2.1443565
• 摩尔折射率: 123.197 cm^3
• 极化性: 50.015015 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.78
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8