8-(2-fluorobenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 788478
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CCC1)c1c(F)cccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1ccccc1F
• InChI: InChI=1S/C22H25FN4O2/c1-16-11-25-17(12-24-16)13-27-15-22(9-7-20(27)28)8-4-10-26(14-22)21(29)18-5-2-3-6-19(18)23/h2-3,5-6,11-12H,4,7-10,13-15H2,1H3
• InChIKey: MRZZZODOHCGGST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-fluorobenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-fluorobenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-fluorobenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-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): 0.95634604
• LogD (pH = 7.4): 0.9563611
• Log P: 0.9563613
• 摩尔折射率: 106.5224 cm^3
• 极化性: 40.587658 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: 0.0
• LOG S: -3.4
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3