8-(3-methylbutanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 648291
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CC(C)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CC(CC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C)C
• InChI: InChI=1S/C20H30N4O2/c1-15(2)9-19(26)23-8-4-6-20(13-23)7-5-18(25)24(14-20)12-17-11-21-16(3)10-22-17/h10-11,15H,4-9,12-14H2,1-3H3
• InChIKey: UXRZCYVNRJYRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methylbutanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-methylbutanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-methylbutanoyl)-2-[(5-methyl-2-pyrazinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39159262
• LogD (pH = 7.4): 0.39160833
• Log P: 0.39160854
• 摩尔折射率: 99.412 cm^3
• 极化性: 38.88886 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: 1.08
• LOG S: -2.74
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4