2-(3,6-dimethylpyrazin-2-yl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 570919
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)c1nc(C)cnc1C
• InChI: InChI=1S/C22H28N4O/c1-16-6-4-7-19(12-16)14-25-10-5-8-22(21(25)27)9-11-26(15-22)20-18(3)23-13-17(2)24-20/h4,6-7,12-13H,5,8-11,14-15H2,1-3H3
• InChIKey: FYBQBNGPFOAXGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dimethylpyrazin-2-yl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3,6-dimethylpyrazin-2-yl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3,6-dimethyl-2-pyrazinyl)-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6923642
• LogD (pH = 7.4): 2.6929388
• Log P: 2.6929462
• 摩尔折射率: 107.936 cm^3
• 极化性: 40.88636 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -5.4
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3