(1R,5R)-N,N-dimethyl-6-(3-oxo-3,4-dihydroquinoxaline-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 354889
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1nc2ccccc2[nH]c1=O)N(C)C
• InChI: InChI=1S/C19H23N5O3/c1-22(2)19(27)23-9-12-7-8-13(11-23)24(10-12)18(26)16-17(25)21-15-6-4-3-5-14(15)20-16/h3-6,12-13H,7-11H2,1-2H3,(H,21,25)/t12-,13+/m0/s1
• InChIKey: YSIDAIHQNUVXRT-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-(3-oxo-3,4-dihydroquinoxaline-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-(3-oxo-4H-quinoxaline-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-[(3-oxo-3,4-dihydro-2-quinoxalinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.44
• LOG S: -2.27
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 1
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 0.58686376
• LogD (pH = 7.4): 0.5867616
• Log P: 0.5868656
• Molar Refractivity: 102.9779 cm^3
• Polarizability: 37.59085 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.998462
• H Acceptors: 4
• H Donor: 1