2-(2,5-dimethylfuran-3-carbonyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 528359
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4c(F)cccc4)CCC3)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccccc1F
• InChI: InChI=1S/C22H25FN2O3/c1-15-12-18(16(2)28-15)20(26)25-11-9-22(14-25)8-5-10-24(21(22)27)13-17-6-3-4-7-19(17)23/h3-4,6-7,12H,5,8-11,13-14H2,1-2H3
• InChIKey: WHBYBCJNTRKORL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylfuran-3-carbonyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2,5-dimethylfuran-3-carbonyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2,5-dimethyl-3-furoyl)-7-(2-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): 2.6296902
• LogD (pH = 7.4): 2.6296904
• Log P: 2.6296904
• 摩尔折射率: 105.1845 cm^3
• 极化性: 39.178852 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.59
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3