(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 605173
• Molecular Formular: C20H23F3N2O2
• Molecular Mass: 380.4040296
• Monoisotopic Mass: 380.17116265
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H23F3N2O2/c1-13(2)8-9-25-17-7-6-15(19(25)27)11-24(12-17)18(26)14-4-3-5-16(10-14)20(21,22)23/h3-5,8,10,15,17H,6-7,9,11-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: WOGMFOMXVHLLMK-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[3-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.268002
• LogD (pH = 7.4): 3.2680025
• Log P: 3.2680025
• Molar Refractivity: 97.5664 cm^3
• Polarizability: 35.84389 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.15
• LOG S: -4.66
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4