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

• ChemBase编号: 392450
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(CC1)CCn1cnnc1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)CCn1cnnc1)CC1CCC1
• InChI: InChI=1S/C17H27N5O/c23-16-17(5-2-7-22(16)11-15-3-1-4-15)6-8-20(12-17)9-10-21-13-18-19-14-21/h13-15H,1-12H2
• InChIKey: NFQIQUMLLLRFRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[2-(4H-1,2,4-triazol-4-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[2-(4H-1,2,4-triazol-4-yl)ethyl]-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): -3.048477
• LogD (pH = 7.4): -1.6995889
• Log P: 0.3136997
• 摩尔折射率: 91.3007 cm^3
• 极化性: 34.363815 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 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: -2.44
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5