7-methyl-3-{[3-(trifluoromethyl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 654510
• 分子式: C18H24F3N3O
• 平均质量: 355.3978696
• 单一同位素质量: 355.18714706
• SMILES: C12(C(=O)NCCCN1C)CCN(CC2)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O/c1-23-9-3-8-22-16(25)17(23)6-10-24(11-7-17)13-14-4-2-5-15(12-14)18(19,20)21/h2,4-5,12H,3,6-11,13H2,1H3,(H,22,25)
• InChIKey: LQBCFXRIFONDSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[3-(trifluoromethyl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-{[3-(trifluoromethyl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[3-(trifluoromethyl)benzyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.453541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7502731
• LogD (pH = 7.4): 0.633994
• Log P: 1.8305959
• 摩尔折射率: 91.7652 cm^3
• 极化性: 34.402534 Å^3
• 极化表面积: 35.58 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: 1.8
• LOG S: -3.33
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3