7-(cyclobutylmethyl)-2-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 565958
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CCn2c(ncc2)CC)CC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C21H32N4O2/c1-2-18-22-10-14-23(18)12-7-19(26)25-13-9-21(16-25)8-4-11-24(20(21)27)15-17-5-3-6-17/h10,14,17H,2-9,11-13,15-16H2,1H3
• InChIKey: DIFLCNIAWKGQLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[3-(2-ethylimidazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-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): 0.44055668
• LogD (pH = 7.4): 1.2375729
• Log P: 1.434513
• 摩尔折射率: 104.5326 cm^3
• 极化性: 40.452297 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.41
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6