2-(dimethyl-1,2-oxazole-4-carbonyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 681860
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4c(F)cccc4)CCC3)CC2)c(onc1C)C
• Canonical SMILES: Fc1ccccc1CN1CCCC2(C1=O)CCN(C2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C21H24FN3O3/c1-14-18(15(2)28-23-14)19(26)25-11-9-21(13-25)8-5-10-24(20(21)27)12-16-6-3-4-7-17(16)22/h3-4,6-7H,5,8-13H2,1-2H3
• InChIKey: KGAPHPJRIKBIEH-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]decan-6-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazole-4-carbonyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7857897
• LogD (pH = 7.4): 1.7857991
• Log P: 1.7857993
• 摩尔折射率: 103.5549 cm^3
• 极化性: 38.330692 Å^3
• 极化表面积: 66.65 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: 1.53
• LOG S: -3.8
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3