2-(dimethylamino)-8-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 832525
• 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(Cc1cc(no1)c1ccccc1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H23N5O2/c1-23(2)18-20-17(25)19(21-18)8-10-24(11-9-19)13-15-12-16(22-26-15)14-6-4-3-5-7-14/h3-7,12H,8-11,13H2,1-2H3,(H,20,21,25)
• InChIKey: KAQZIKICGVZDME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-[(3-phenylisoxazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4770266
• LogD (pH = 7.4): 0.61912936
• Log P: 1.4562417
• 摩尔折射率: 99.4818 cm^3
• 极化性: 38.81398 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: 0.81
• LOG S: -2.47
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4