(1R,5S,6S)-N-(3-benzylphenyl)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

• ChemBase ID: 502067
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C(=O)Nc1cc(Cc3ccccc3)ccc1)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)Nc1cccc(c1)Cc1ccccc1)C
• InChI: InChI=1S/C22H27N3O/c1-24(2)13-19-20-14-25(15-21(19)20)22(26)23-18-10-6-9-17(12-18)11-16-7-4-3-5-8-16/h3-10,12,19-21H,11,13-15H2,1-2H3,(H,23,26)/t19-,20-,21+
• InChIKey: YIGODYMEHPNOJZ-MZADTFQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-N-(3-benzylphenyl)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• IUPAC Traditional name: (1R,5S,6S)-N-(3-benzylphenyl)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• Synonyms: (1R*,5S*,6r)-N-(3-benzylphenyl)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.392072
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10908486
• LogD (pH = 7.4): 1.1603712
• Log P: 3.2810462
• Molar Refractivity: 107.3364 cm^3
• Polarizability: 40.68024 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.8
• LOG S: -4.14
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5