2-[(5-ethylfuran-2-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 825294
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O2/c1-2-19-8-9-20(27-19)15-24-13-11-22(16-24)10-3-12-25(21(22)26)14-17-4-6-18(23)7-5-17/h4-9H,2-3,10-16H2,1H3
• InChIKey: WFWOCYWNMZSVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-ethylfuran-2-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-ethylfuran-2-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-ethyl-2-furyl)methyl]-7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.20937718
• LogD (pH = 7.4): 1.6709208
• Log P: 3.516057
• 摩尔折射率: 104.1072 cm^3
• 极化性: 39.73731 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -3.71
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4