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

• ChemBase编号: 635335
• 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(c(c2)C)C)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C22H27FN2O2/c1-16-12-20(27-17(16)2)14-24-11-9-22(15-24)8-3-10-25(21(22)26)13-18-4-6-19(23)7-5-18/h4-7,12H,3,8-11,13-15H2,1-2H3
• InChIKey: JEOFZUOGCJZVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,5-dimethylfuran-2-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(4,5-dimethylfuran-2-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4,5-dimethyl-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): 0.15462382
• LogD (pH = 7.4): 1.5267094
• Log P: 3.506956
• 摩尔折射率: 104.6244 cm^3
• 极化性: 39.660545 Å^3
• 极化表面积: 36.69 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: 3.86
• LOG S: -3.8
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4