2-methyl-8-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 388076
• 分子式: C18H23F3N2O
• 平均质量: 340.3832296
• 单一同位素质量: 340.17624803
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(C(F)(F)F)ccc1C)CC2)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)Cc1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O/c1-13-3-4-15(18(19,20)21)9-14(13)11-23-7-5-17(6-8-23)10-16(24)22(2)12-17/h3-4,9H,5-8,10-12H2,1-2H3
• InChIKey: ZDWDNOIWYSPXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[2-methyl-5-(trifluoromethyl)benzyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.15464379
• LogD (pH = 7.4): 1.9280123
• Log P: 2.745887
• 摩尔折射率: 88.1767 cm^3
• 极化性: 32.8013 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: 2.76
• LOG S: -4.04
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3