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

• ChemBase编号: 351078
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCC2(C1)CCCN(C2=O)C1CCOCC1)C
• InChI: InChI=1S/C19H28N4O2/c1-14-12-20-15(2)17(21-14)22-9-7-19(13-22)6-3-8-23(18(19)24)16-4-10-25-11-5-16/h12,16H,3-11,13H2,1-2H3
• InChIKey: SLEBIMMJPPTVCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.415654
• LogD (pH = 7.4): 0.41623047
• Log P: 0.41623783
• 摩尔折射率: 96.7577 cm^3
• 极化性: 36.87542 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.87
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2