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

• ChemBase编号: 604219
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C12(C(=O)N(CCC2)CCC)CN(C(=O)Cn2c(c(nc2)C)C)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)Cn1cnc(c1C)C
• InChI: InChI=1S/C18H28N4O2/c1-4-8-20-9-5-6-18(17(20)24)7-10-21(12-18)16(23)11-22-13-19-14(2)15(22)3/h13H,4-12H2,1-3H3
• InChIKey: AYXCHXSHJPZKNV-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-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(4,5-dimethylimidazol-1-yl)acetyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-7-propyl-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): -0.5919337
• LogD (pH = 7.4): 0.21074834
• Log P: 0.35901555
• 摩尔折射率: 93.2364 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.9
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4