7-[(5-ethylpyridin-2-yl)methyl]-2-(4-fluorobenzoyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 411793
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: N1(C(=O)c2ccc(cc2)F)CC2(CN(Cc3ncc(cc3)CC)CCC2)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H28FN3O/c1-2-18-4-9-21(25-14-18)15-26-12-3-10-23(16-26)11-13-27(17-23)22(28)19-5-7-20(24)8-6-19/h4-9,14H,2-3,10-13,15-17H2,1H3
• InChIKey: OCIVXAUOYINCTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-ethylpyridin-2-yl)methyl]-2-(4-fluorobenzoyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(5-ethylpyridin-2-yl)methyl]-2-(4-fluorobenzoyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-[(5-ethylpyridin-2-yl)methyl]-2-(4-fluorobenzoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5045224
• LogD (pH = 7.4): 3.1459947
• Log P: 3.507985
• 摩尔折射率: 109.5035 cm^3
• 极化性: 41.750397 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: 2.34
• LOG S: -2.68
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4