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

• ChemBase编号: 782051
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)Cn2c(c(nc2)C)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCCC1)Cn1cnc(c1C)C
• InChI: InChI=1S/C21H32N4O2/c1-16-17(2)24(15-22-16)13-19(26)23-12-10-21(14-23)9-6-11-25(20(21)27)18-7-4-3-5-8-18/h15,18H,3-14H2,1-2H3
• InChIKey: YJXJLBLGTPDFIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[2-(4,5-dimethylimidazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-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): 0.32800514
• LogD (pH = 7.4): 1.1306885
• Log P: 1.2789557
• 摩尔折射率: 104.978 cm^3
• 极化性: 40.376484 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.04
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3