1-methyl-3-(2-methylpropyl)-8-(quinoxalin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 744855
• 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)CCN(Cc1c3nccnc3ccc1)CC2)C)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc2c1nccn2)C)C
• InChI: InChI=1S/C21H27N5O2/c1-15(2)13-26-19(27)21(24(3)20(26)28)7-11-25(12-8-21)14-16-5-4-6-17-18(16)23-10-9-22-17/h4-6,9-10,15H,7-8,11-14H2,1-3H3
• InChIKey: IWPCABGLKCWQKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-8-(quinoxalin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(2-methylpropyl)-8-(quinoxalin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-methyl-8-(5-quinoxalinylmethyl)-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: 0
• LogD (pH = 5.5): -1.5349439
• LogD (pH = 7.4): 0.14349478
• Log P: 1.5466938
• 摩尔折射率: 106.0796 cm^3
• 极化性: 42.4774 Å^3
• 极化表面积: 69.64 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: 0
• Log P: 1.42
• LOG S: -2.68
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3