(1S,5R)-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 458950
• 分子式: C18H22F4N2O
• 平均质量: 358.3736928
• 单一同位素质量: 358.16682621
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc(c(C(F)(F)F)cc1)F)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C18H22F4N2O/c1-2-7-24-14-5-4-13(17(24)25)10-23(11-14)9-12-3-6-15(16(19)8-12)18(20,21)22/h3,6,8,13-14H,2,4-5,7,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: JCFMBHMTCVPELU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-fluoro-4-(trifluoromethyl)benzyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2269497
• LogD (pH = 7.4): 2.9723554
• Log P: 3.5721931
• 摩尔折射率: 87.6081 cm^3
• 极化性: 32.657543 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: 3.28
• LOG S: -4.61
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5