3-(2,3-dimethylquinoxaline-6-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 327128
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)c1cc3nc(c(nc3cc1)C)C)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C21H27N5O2/c1-14-15(2)24-18-13-16(5-6-17(18)23-14)19(27)26-11-7-21(8-12-26)20(28)22-9-4-10-25(21)3/h5-6,13H,4,7-12H2,1-3H3,(H,22,28)
• InChIKey: YAXCIZBGNATZBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethylquinoxaline-6-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-(2,3-dimethylquinoxaline-6-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.0687685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3088758
• LogD (pH = 7.4): -0.59615284
• Log P: -0.10208403
• 摩尔折射率: 106.696 cm^3
• 极化性: 42.106964 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.26
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 1