(1S,5R)-6-propyl-3-{2-[3-(trifluoromethyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 636136
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3cc(C(F)(F)F)ccc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O2/c1-2-8-24-16-7-6-14(18(24)26)11-23(12-16)17(25)10-13-4-3-5-15(9-13)19(20,21)22/h3-5,9,14,16H,2,6-8,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: QALWMQLVPRAEOI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-{2-[3-(trifluoromethyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-{2-[3-(trifluoromethyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-{[3-(trifluoromethyl)phenyl]acetyl}-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): 2.7662518
• LogD (pH = 7.4): 2.7662523
• Log P: 2.7662523
• 摩尔折射率: 91.7722 cm^3
• 极化性: 34.47648 Å^3
• 极化表面积: 40.62 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: 2.79
• LOG S: -4.27
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5