(1S,5S)-N-[3-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 388828
• 分子式: C15H18F3N3O
• 平均质量: 313.3181296
• 单一同位素质量: 313.14019687
• SMILES: N1(C(=O)Nc2cc(C(F)(F)F)ccc2)C[C@@H]2CN[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)CN2)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O/c16-15(17,18)11-2-1-3-12(6-11)20-14(22)21-8-10-4-5-13(9-21)19-7-10/h1-3,6,10,13,19H,4-5,7-9H2,(H,20,22)/t10-,13-/m0/s1
• InChIKey: DXGPASCSWCEQHF-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-N-[3-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5S)-N-[3-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5S*)-N-[3-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.160426
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.94808173
• LogD (pH = 7.4): 0.07774092
• Log P: 2.236769
• 摩尔折射率: 77.9416 cm^3
• 极化性: 28.56902 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.7
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2