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

• ChemBase编号: 519626
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(F)ccc1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)Cc2cccc(c2)F)CCC1=O
• InChI: InChI=1S/C22H27FN4O/c1-17-12-25-20(13-24-17)15-27-16-22(6-5-21(27)28)7-9-26(10-8-22)14-18-3-2-4-19(23)11-18/h2-4,11-13H,5-10,14-16H2,1H3
• InChIKey: NDECKYCVUBRADT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.61
• LOG S: -3.36
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.3759816
• LogD (pH = 7.4): 0.38518772
• Log P: 1.4438581
• 摩尔折射率: 106.3473 cm^3
• 极化性: 41.079613 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0