1-(2-methylpropyl)-3-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 718651
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CC(C)C)Cc1nc2c(nc1C)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCNCC2)Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C21H27N5O2/c1-14(2)12-26-20(28)25(19(27)21(26)8-10-22-11-9-21)13-18-15(3)23-16-6-4-5-7-17(16)24-18/h4-7,14,22H,8-13H2,1-3H3
• InChIKey: XSBNJUQXVFCFOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-3-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8429592
• LogD (pH = 7.4): -1.1451049
• Log P: 1.3764879
• 摩尔折射率: 104.8542 cm^3
• 极化性: 42.398964 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.6
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4