2-methyl-9-{[3-(trifluoromethyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 427182
• 分子式: C18H23F3N2O
• 平均质量: 340.3832296
• 单一同位素质量: 340.17624803
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(C(F)(F)F)ccc1)CC2)C
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O/c1-22-13-17(6-5-16(22)24)7-9-23(10-8-17)12-14-3-2-4-15(11-14)18(19,20)21/h2-4,11H,5-10,12-13H2,1H3
• InChIKey: FNADEBNUUDLVAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-{[3-(trifluoromethyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-{[3-(trifluoromethyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[3-(trifluoromethyl)benzyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.20423667
• LogD (pH = 7.4): 1.9690275
• Log P: 2.6770344
• 摩尔折射率: 87.7365 cm^3
• 极化性: 32.873783 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.83
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3