methyl 1-methoxy-2-oxo-8-(quinoxalin-5-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 406636
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(Cc1c3nccnc3ccc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)Cc1cccc2c1nccn2)C(=O)OC
• InChI: InChI=1S/C20H24N4O4/c1-27-19(26)15-12-17(25)24(28-2)20(15)6-10-23(11-7-20)13-14-4-3-5-16-18(14)22-9-8-21-16/h3-5,8-9,15H,6-7,10-13H2,1-2H3
• InChIKey: XUVISTTZWLXARG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-2-oxo-8-(quinoxalin-5-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-methoxy-2-oxo-8-(quinoxalin-5-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-methoxy-2-oxo-8-(5-quinoxalinylmethyl)-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): -2.5136583
• LogD (pH = 7.4): -0.75477135
• Log P: 0.32059625
• 摩尔折射率: 100.7055 cm^3
• 极化性: 40.893524 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: 0.25
• LOG S: -3.53
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5