2-(5-methylpyrazine-2-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 480081
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C12(C(=O)N(CCc3ccccc3)CCC2)CN(C(=O)c2ncc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1CCC2(C1)CCCN(C2=O)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-17-14-24-19(15-23-17)20(27)26-13-10-22(16-26)9-5-11-25(21(22)28)12-8-18-6-3-2-4-7-18/h2-4,6-7,14-15H,5,8-13,16H2,1H3
• InChIKey: KFWIFTMWBPWBMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methylpyrazine-2-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-methylpyrazine-2-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-methyl-2-pyrazinyl)carbonyl]-7-(2-phenylethyl)-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): 1.3181554
• LogD (pH = 7.4): 1.3181572
• Log P: 1.3181572
• 摩尔折射率: 106.816 cm^3
• 极化性: 40.905346 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -4.04
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4