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

• ChemBase编号: 475028
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cc(F)ccc1)CC2)CCc1nc[nH]c1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H27FN4O2/c23-18-3-1-2-17(12-18)13-21(29)26-10-7-22(8-11-26)6-4-20(28)27(15-22)9-5-19-14-24-16-25-19/h1-3,12,14,16H,4-11,13,15H2,(H,24,25)
• InChIKey: PAPBAPLDASJDTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3-fluorophenyl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(3-fluorophenyl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-fluorophenyl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-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): 0.4141159
• LogD (pH = 7.4): 1.1511308
• Log P: 1.2031367
• 摩尔折射率: 108.1043 cm^3
• 极化性: 41.318844 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: 1.5
• LOG S: -3.39
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5