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

• ChemBase编号: 463959
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(c2nccnc2C)CC1
• Canonical SMILES: Cc1nccnc1N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C18H26N4O/c1-14-16(20-9-8-19-14)22-11-7-18(13-22)6-3-10-21(17(18)23)12-15-4-2-5-15/h8-9,15H,2-7,10-13H2,1H3
• InChIKey: ZSHPPLYBUSATOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(3-methylpyrazin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(3-methylpyrazin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(3-methyl-2-pyrazinyl)-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): 1.5486431
• LogD (pH = 7.4): 1.5488251
• Log P: 1.5488275
• 摩尔折射率: 90.2337 cm^3
• 极化性: 34.40551 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: 2.19
• LOG S: -3.36
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3