2-(dimethyl-1,2-oxazole-4-carbonyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 383231
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(F)cccc4)CCC3)CC2)c(onc1C)C
• Canonical SMILES: Fc1ccccc1CN1CCCC2(C1)CCN(C2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C21H26FN3O2/c1-15-19(16(2)27-23-15)20(26)25-11-9-21(14-25)8-5-10-24(13-21)12-17-6-3-4-7-18(17)22/h3-4,6-7H,5,8-14H2,1-2H3
• InChIKey: CGUIQZWETKADRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazole-4-carbonyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(dimethyl-1,2-oxazole-4-carbonyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-7-(2-fluorobenzyl)-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): -0.03771216
• LogD (pH = 7.4): 1.7202282
• Log P: 2.3816724
• 摩尔折射率: 103.7236 cm^3
• 极化性: 38.591778 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.61
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3