7-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 394489
• 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(Cc2cnccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H24FN3O/c22-19-6-4-17(5-7-19)15-25-11-2-8-21(20(25)26)9-12-24(16-21)14-18-3-1-10-23-13-18/h1,3-7,10,13H,2,8-9,11-12,14-16H2
• InChIKey: JNKUALLBWCIQRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-fluorobenzyl)-2-(3-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): -0.7561054
• LogD (pH = 7.4): 0.7588052
• Log P: 2.5160542
• 摩尔折射率: 99.8857 cm^3
• 极化性: 38.36049 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