N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 785504
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1C(F)(F)F)C)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C18H22F3N3O2/c1-23(9-12-4-2-3-5-15(12)18(19,20)21)17(26)11-24-10-14-7-6-13(22-14)8-16(24)25/h2-5,13-14,22H,6-11H2,1H3/t13-,14+/m1/s1
• InChIKey: LGZKQIIKTSFJTA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: N-methyl-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-3-yl]-N-[2-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.463287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9725858
• LogD (pH = 7.4): -1.1519532
• Log P: 1.2370481
• 摩尔折射率: 90.2919 cm^3
• 极化性: 34.184486 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.43
• LOG S: -3.11
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5