2-(3-methylpyrazin-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 777802
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(c2nccnc2C)CC1
• Canonical SMILES: Cc1nccnc1N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C18H26N4O2/c1-14-16(20-8-7-19-14)21-10-6-18(13-21)5-2-9-22(17(18)23)15-3-11-24-12-4-15/h7-8,15H,2-6,9-13H2,1H3
• InChIKey: LZSROEQSUISIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylpyrazin-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-methylpyrazin-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-methyl-2-pyrazinyl)-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• LogD (pH = 7.4): 0.28486532
• Log P: 0.28486764
• 摩尔折射率: 92.1662 cm^3
• 极化性: 35.1136 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2846826

Provided by Chembridge

• Log P: 0.89
• LOG S: -2.37
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0