7-(cyclobutylmethyl)-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 629390
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CCCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)CCCn1cncn1
• InChI: InChI=1S/C19H29N5O2/c25-17(6-2-10-24-15-20-14-21-24)23-11-8-19(13-23)7-3-9-22(18(19)26)12-16-4-1-5-16/h14-16H,1-13H2
• InChIKey: OLJGUKPFZBDKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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): 0.5354614
• LogD (pH = 7.4): 0.53570485
• Log P: 0.53570795
• 摩尔折射率: 110.446 cm^3
• 极化性: 37.82341 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.43
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6