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

• ChemBase ID: 691080
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c[nH]c(=O)c2c1cccc2)N(C)C
• InChI: InChI=1S/C20H24N4O3/c1-22(2)20(27)23-10-13-7-8-14(12-23)24(11-13)19(26)17-9-21-18(25)16-6-4-3-5-15(16)17/h3-6,9,13-14H,7-8,10-12H2,1-2H3,(H,21,25)/t13-,14+/m0/s1
• InChIKey: JQZIMWJSGXKOOB-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.581776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21363105
• LogD (pH = 7.4): 0.21360776
• Log P: 0.21363312
• Molar Refractivity: 101.6634 cm^3
• Polarizability: 38.320007 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.8
• LOG S: -2.57
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 1