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

• ChemBase编号: 677705
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(Cc2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C21H34N4O/c1-2-24-14-11-22-19(24)16-23-13-10-21(17-23)9-6-12-25(20(21)26)15-18-7-4-3-5-8-18/h11,14,18H,2-10,12-13,15-17H2,1H3
• InChIKey: YBZTVEKDJHPRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-[(1-ethyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-[(1-ethylimidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-[(1-ethyl-1H-imidazol-2-yl)methyl]-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): 0.09350962
• LogD (pH = 7.4): 1.7717707
• Log P: 2.5160153
• 摩尔折射率: 104.8857 cm^3
• 极化性: 40.756023 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.03
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4