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

• ChemBase ID: 592211
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C(=O)c2cc3c(NCCC3)cc2)[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)c1ccc2c(c1)CCCN2)N(C)C
• InChI: InChI=1S/C20H28N4O2/c1-22(2)20(26)23-11-14-5-7-17(13-23)24(12-14)19(25)16-6-8-18-15(10-16)4-3-9-21-18/h6,8,10,14,17,21H,3-5,7,9,11-13H2,1-2H3/t14-,17+/m0/s1
• InChIKey: LEYZLHKAXMGXNL-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-(1,2,3,4-tetrahydroquinoline-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-(1,2,3,4-tetrahydroquinoline-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-(1,2,3,4-tetrahydro-6-quinolinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97637594
• LogD (pH = 7.4): 0.9862528
• Log P: 0.9863802
• Molar Refractivity: 103.647 cm^3
• Polarizability: 38.32974 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.51
• LOG S: -3.09
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 1