2-(dimethylamino)-8-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 564731
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1nc(oc1)c1ccccc1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1coc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H23N5O2/c1-23(2)18-21-17(25)19(22-18)8-10-24(11-9-19)12-15-13-26-16(20-15)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,21,22,25)
• InChIKey: GWDHSFMPUYHJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.02681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1172165
• LogD (pH = 7.4): 0.83769035
• Log P: 1.1867532
• 摩尔折射率: 108.6869 cm^3
• 极化性: 38.13995 Å^3
• 极化表面积: 73.97 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.05
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4