2-ethyl-9-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 728872
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(n(ccn1)C)CCN1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)CCc2nccn2C)CCC1=O
• InChI: InChI=1S/C17H28N4O/c1-3-21-14-17(6-4-16(21)22)7-11-20(12-8-17)10-5-15-18-9-13-19(15)2/h9,13H,3-8,10-12,14H2,1-2H3
• InChIKey: WJGRHRBJODCXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[2-(1-methylimidazol-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0852437
• LogD (pH = 7.4): -1.0538905
• Log P: 0.5713791
• 摩尔折射率: 88.3893 cm^3
• 极化性: 34.04232 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.28
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4