2-methyl-8-(quinoxalin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 668867
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1nc3c(nc1)cccc3)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C18H22N4O2/c1-21-12-18(10-15(21)17(23)24)6-8-22(9-7-18)16-11-19-13-4-2-3-5-14(13)20-16/h2-5,11,15H,6-10,12H2,1H3,(H,23,24)
• InChIKey: RKEQSJTVLGWJCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(quinoxalin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-methyl-8-(quinoxalin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-methyl-8-(2-quinoxalinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1868867
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6483836
• LogD (pH = 7.4): -0.64789397
• Log P: -0.64757174
• 摩尔折射率: 90.958 cm^3
• 极化性: 36.18217 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -4.21
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2