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

• ChemBase编号: 661055
• 分子式: C28H32N4O5
• 平均质量: 504.57748
• 单一同位素质量: 504.23727014
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc(OC)ccc1)CCN(Cc1nc3c(nc1C)cccc3)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1nc2ccccc2nc1C)OCc1cccc(c1)OC
• InChI: InChI=1S/C28H32N4O5/c1-19-25(30-24-10-5-4-9-23(24)29-19)17-31-13-11-28(12-14-31)22(27(34)36-3)16-26(33)32(28)37-18-20-7-6-8-21(15-20)35-2/h4-10,15,22H,11-14,16-18H2,1-3H3
• InChIKey: FZQYWAJDAVUZEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3-methoxyphenyl)methoxy]-8-[(3-methylquinoxalin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-[(3-methoxyphenyl)methoxy]-8-[(3-methylquinoxalin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-[(3-methoxybenzyl)oxy]-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: 18.857111
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.23030601
• LogD (pH = 7.4): 1.8119994
• Log P: 2.1002402
• 摩尔折射率: 135.8506 cm^3
• 极化性: 54.75692 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.93
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 8