1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 644710
• 分子式: C18H23F3N2O
• 平均质量: 340.3832296
• 单一同位素质量: 340.17624803
• SMILES: N1(C(=O)CCC(F)(F)F)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C18H23F3N2O/c19-18(20,21)9-8-17(24)23-12-15-6-7-16(13-23)22(11-15)10-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2/t15-,16-/m1/s1
• InChIKey: JQVJOIWNTWWIBS-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4,4,4-trifluorobutan-1-one
• 别名: (1R*,5R*)-6-benzyl-3-(4,4,4-trifluorobutanoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.050123557
• LogD (pH = 7.4): 1.683997
• Log P: 2.8940086
• 摩尔折射率: 86.7546 cm^3
• 极化性: 32.88992 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.32
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5