1-methyl-9-(prop-2-en-1-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 781386
• 分子式: C21H28F3N3O
• 平均质量: 395.4617296
• 单一同位素质量: 395.21844719
• SMILES: C12(N(CCN(C1)Cc1cc(C(F)(F)F)ccc1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H28F3N3O/c1-3-10-27-11-9-20(8-7-19(27)28)16-26(13-12-25(20)2)15-17-5-4-6-18(14-17)21(22,23)24/h3-6,14H,1,7-13,15-16H2,2H3
• InChIKey: YVWWCXXSKKBLNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(prop-2-en-1-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-9-(prop-2-en-1-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-[3-(trifluoromethyl)benzyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20520881
• LogD (pH = 7.4): 1.4682788
• Log P: 2.8868978
• 摩尔折射率: 105.398 cm^3
• 极化性: 39.636276 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.37
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5