(1S,5R)-N-(2-benzylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase ID: 510446
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(C(=O)Nc2c(Cc3ccccc3)cccc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)Nc1ccccc1Cc1ccccc1
• InChI: InChI=1S/C22H25N3O2/c26-21-18-10-6-11-19(23-21)15-25(14-18)22(27)24-20-12-5-4-9-17(20)13-16-7-2-1-3-8-16/h1-5,7-9,12,18-19H,6,10-11,13-15H2,(H,23,26)(H,24,27)/t18-,19+/m1/s1
• InChIKey: DSJMARWFCFXWSS-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(2-benzylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(2-benzylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• Synonyms: (1S*,5R*)-N-(2-benzylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.27982
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3951192
• LogD (pH = 7.4): 3.3951187
• Log P: 3.3951192
• Molar Refractivity: 106.3773 cm^3
• Polarizability: 40.342068 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.12
• LOG S: -3.66
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3