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

• ChemBase编号: 440346
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)Cn2c(c(nc2)C)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)Cn1cnc(c1C)C
• InChI: InChI=1S/C18H28N4O2/c1-13(2)22-8-5-6-18(17(22)24)7-9-20(11-18)16(23)10-21-12-19-14(3)15(21)4/h12-13H,5-11H2,1-4H3
• InChIKey: UIOFPILIKCTVFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(4,5-dimethylimidazol-1-yl)acetyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-7-isopropyl-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): -0.697881
• LogD (pH = 7.4): 0.104800984
• Log P: 0.2530682
• 摩尔折射率: 93.1312 cm^3
• 极化性: 35.58654 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: 1.31
• LOG S: -2.74
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3