7-[(4-fluorophenyl)methyl]-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 442365
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(Cc2ccncc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H24FN3O/c22-19-4-2-17(3-5-19)15-25-12-1-8-21(20(25)26)9-13-24(16-21)14-18-6-10-23-11-7-18/h2-7,10-11H,1,8-9,12-16H2
• InChIKey: HKEXHKBQWDCBFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-fluorobenzyl)-2-(4-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.79508203
• LogD (pH = 7.4): 0.66695726
• Log P: 2.5160542
• 摩尔折射率: 99.8857 cm^3
• 极化性: 38.360237 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.24
• LOG S: -2.6
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4