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

• ChemBase编号: 817982
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(F)ccc1)CC2)CCc1nc[nH]c1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C21H25FN4O2/c22-17-3-1-2-16(12-17)20(28)25-10-7-21(8-11-25)6-4-19(27)26(14-21)9-5-18-13-23-15-24-18/h1-3,12-13,15H,4-11,14H2,(H,23,24)
• InChIKey: ZXGUZEMVBFWQSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-fluorobenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-fluorobenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-fluorobenzoyl)-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): 0.43395042
• LogD (pH = 7.4): 1.1709654
• Log P: 1.2229712
• 摩尔折射率: 104.0529 cm^3
• 极化性: 39.27535 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.7
• LOG S: -2.6
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4