(1S,5R)-N-(naphthalen-1-yl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase ID: 603691
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: N1(C(=O)Nc2c3c(ccc2)cccc3)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)Nc1cccc2c1cccc2
• InChI: InChI=1S/C19H21N3O2/c23-18-14-7-3-8-15(20-18)12-22(11-14)19(24)21-17-10-4-6-13-5-1-2-9-16(13)17/h1-2,4-6,9-10,14-15H,3,7-8,11-12H2,(H,20,23)(H,21,24)/t14-,15+/m1/s1
• InChIKey: GGOUGVJLXDKNGF-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(naphthalen-1-yl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(naphthalen-1-yl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• Synonyms: (1S*,5R*)-N-1-naphthyl-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7130785
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2928019
• LogD (pH = 7.4): 2.2928
• Log P: 2.2928019
• Molar Refractivity: 93.0903 cm^3
• Polarizability: 36.491497 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.36
• LOG S: -2.72
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1