7-(cyclobutylmethyl)-2-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 755984
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)Cn2c(c(nc2)C)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)Cn1cnc(c1C)C
• InChI: InChI=1S/C20H30N4O2/c1-15-16(2)24(14-21-15)12-18(25)23-10-8-20(13-23)7-4-9-22(19(20)26)11-17-5-3-6-17/h14,17H,3-13H2,1-2H3
• InChIKey: PWLDIUHVELQLAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[2-(4,5-dimethylimidazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-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): -0.2461188
• LogD (pH = 7.4): 0.5565639
• Log P: 0.7048312
• 摩尔折射率: 100.5068 cm^3
• 极化性: 38.538742 Å^3
• 极化表面积: 58.44 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: 1.89
• LOG S: -3.43
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4