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

• ChemBase编号: 424613
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C1(=NC2(C(=O)N1)CCN(CC2)Cc1ccc(c2ccccc2)cc1)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C22H26N4O/c1-25(2)21-23-20(27)22(24-21)12-14-26(15-13-22)16-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11H,12-16H2,1-2H3,(H,23,24,27)
• InChIKey: AUEWPACOTNRPGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.026842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7433064
• LogD (pH = 7.4): 1.2602878
• Log P: 2.785845
• 摩尔折射率: 108.5343 cm^3
• 极化性: 42.867203 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.49
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4