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

• ChemBase编号: 698725
• 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(Cc1ccc(F)cc1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C22H27FN4O/c1-17-12-25-20(13-24-17)15-27-16-22(7-6-21(27)28)8-10-26(11-9-22)14-18-2-4-19(23)5-3-18/h2-5,12-13H,6-11,14-16H2,1H3
• InChIKey: VJIHQXPMHONQDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-fluorophenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-fluorophenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-fluorobenzyl)-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): -1.3902864
• LogD (pH = 7.4): 0.36863422
• Log P: 1.4438581
• 摩尔折射率: 106.3473 cm^3
• 极化性: 41.079628 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

Provided by Chembridge

• 质子受体: 4
• 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