2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(3-methylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 452894
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1cc(ccc1)C)CCC2)CCc1nc[nH]c1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C23H30N4O2/c1-18-4-2-5-19(12-18)13-22(29)26-10-3-8-23(15-26)9-6-21(28)27(16-23)11-7-20-14-24-17-25-20/h2,4-5,12,14,17H,3,6-11,13,15-16H2,1H3,(H,24,25)
• InChIKey: RTJWZSDMCKHZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(3-methylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(3-methylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(3-methylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94074273
• LogD (pH = 7.4): 1.6777576
• Log P: 1.7297635
• 摩尔折射率: 112.7751 cm^3
• 极化性: 43.39857 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.82
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5