2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(3-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 702286
• 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)CCN(C(=O)Cc1cc(ccc1)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C23H30N4O2/c1-18-3-2-4-19(13-18)14-22(29)26-11-8-23(9-12-26)7-5-21(28)27(16-23)10-6-20-15-24-17-25-20/h2-4,13,15,17H,5-12,14,16H2,1H3,(H,24,25)
• InChIKey: NMCRSCHKVYCHFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(3-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(3-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(3-methylphenyl)acetyl]-2,9-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): 0.78483534
• LogD (pH = 7.4): 1.5218502
• Log P: 1.5738561
• 摩尔折射率: 112.9291 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: 1.91
• LOG S: -3.71
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5