3-({2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile

• ChemBase编号: 554705
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2cc(C#N)ccc2)CC3)c(onc1C)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C22H26N4O2/c1-16-20(17(2)28-24-16)14-26-15-22(11-21(26)27)6-8-25(9-7-22)13-19-5-3-4-18(10-19)12-23/h3-5,10H,6-9,11,13-15H2,1-2H3
• InChIKey: PCOVBLKJGIGJBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile
• IUPAC传统名: 3-({2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile
• 别名: 3-({2-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-oxo-2,8-diazaspiro[4.5]dec-8-yl}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1463916
• LogD (pH = 7.4): 0.62036926
• Log P: 1.6306635
• 摩尔折射率: 108.6792 cm^3
• 极化性: 40.94962 Å^3
• 极化表面积: 73.37 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: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.58
• 极化表面积: 73.37 Å^2
• 可自由旋转的化学键: 4