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

• ChemBase编号: 600816
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(nc1C)cccc3)CC2)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C25H27N5O2/c1-18-22(27-21-11-7-6-10-20(21)26-18)17-29-14-12-25(13-15-29)23(31)30(24(32)28(25)2)16-19-8-4-3-5-9-19/h3-11H,12-17H2,1-2H3
• InChIKey: VTFQQZLHEHGRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-1-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-1-methyl-8-[(3-methyl-2-quinoxalinyl)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: 0
• LogD (pH = 5.5): 0.05086747
• LogD (pH = 7.4): 1.758409
• Log P: 2.2397058
• 摩尔折射率: 121.0173 cm^3
• 极化性: 48.315308 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: 2.18
• LOG S: -4.08
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4