9-(4-fluorobenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 688916
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)F)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C22H25FN4O2/c1-16-12-25-19(13-24-16)14-27-15-22(7-6-20(27)28)8-10-26(11-9-22)21(29)17-2-4-18(23)5-3-17/h2-5,12-13H,6-11,14-15H2,1H3
• InChIKey: ISJXYHRAHOKEHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-fluorobenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-fluorobenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-fluorobenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8004385
• LogD (pH = 7.4): 0.80045366
• Log P: 0.80045384
• 摩尔折射率: 106.6764 cm^3
• 极化性: 40.585533 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.49
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3