2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 522902
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: C12(C(=O)N(CCC2)CCC)CN(CCn2c(ncc2)C)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)CCn1ccnc1C
• InChI: InChI=1S/C17H28N4O/c1-3-8-21-9-4-5-17(16(21)22)6-10-19(14-17)12-13-20-11-7-18-15(20)2/h7,11H,3-6,8-10,12-14H2,1-2H3
• InChIKey: WTZRUXLGEVTCJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1891468
• LogD (pH = 7.4): -1.3304597
• Log P: 1.0514005
• 摩尔折射率: 88.2548 cm^3
• 极化性: 34.04297 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5