(1S,5R)-N-[4-(dimethylamino)phenyl]-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 663576
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3ccc(N(C)C)cc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H28N4O2/c1-4-11-23-17-8-5-14(18(23)24)12-22(13-17)19(25)20-15-6-9-16(10-7-15)21(2)3/h6-7,9-10,14,17H,4-5,8,11-13H2,1-3H3,(H,20,25)/t14-,17+/m0/s1
• InChIKey: SORRKNRPMUPETN-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-[4-(dimethylamino)phenyl]-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-N-[4-(dimethylamino)phenyl]-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1S*,5R*)-N-[4-(dimethylamino)phenyl]-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.934519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0274022
• LogD (pH = 7.4): 2.0692463
• Log P: 2.0698068
• Molar Refractivity: 100.637 cm^3
• Polarizability: 37.494286 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.82
• LOG S: -3.27
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4