2-(dimethylamino)-8-{[3-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 824202
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1cc(C(F)(F)F)ccc1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H21F3N4O/c1-23(2)15-21-14(25)16(22-15)6-8-24(9-7-16)11-12-4-3-5-13(10-12)17(18,19)20/h3-5,10H,6-9,11H2,1-2H3,(H,21,22,25)
• InChIKey: LFEGAHATWZWUIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.026811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5120897
• LogD (pH = 7.4): 1.5192589
• Log P: 2.016468
• 摩尔折射率: 89.3718 cm^3
• 极化性: 32.971764 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: 1.92
• LOG S: -3.42
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4