7-(cyclobutylmethyl)-2-[2-(pyrazin-2-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 671230
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)Cc2nccnc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)Cc1cnccn1
• InChI: InChI=1S/C19H26N4O2/c24-17(11-16-12-20-7-8-21-16)23-10-6-19(14-23)5-2-9-22(18(19)25)13-15-3-1-4-15/h7-8,12,15H,1-6,9-11,13-14H2
• InChIKey: GHJLCEWMJHITJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[2-(pyrazin-2-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[2-(pyrazin-2-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(pyrazin-2-ylacetyl)-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): 0.3789593
• LogD (pH = 7.4): 0.378964
• Log P: 0.37896407
• 摩尔折射率: 93.4513 cm^3
• 极化性: 36.403934 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: 0.47
• LOG S: -2.1
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4