(1R,5S,6S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

• ChemBase ID: 428101
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C(=O)Nc1ccc(c3nc4c([nH]3)cccc4)cc1)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H25N5O/c1-26(2)11-16-17-12-27(13-18(16)17)22(28)23-15-9-7-14(8-10-15)21-24-19-5-3-4-6-20(19)25-21/h3-10,16-18H,11-13H2,1-2H3,(H,23,28)(H,24,25)/t16-,17-,18+
• InChIKey: AAAMYSDPXGGQNP-NNZMDNLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• IUPAC Traditional name: (1R,5S,6S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• Synonyms: (1R*,5S*,6r)-N-[4-(1H-benzimidazol-2-yl)phenyl]-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.510409
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0463063
• LogD (pH = 7.4): 0.3771731
• Log P: 2.3828628
• Molar Refractivity: 121.6113 cm^3
• Polarizability: 43.91817 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.27
• LOG S: -3.88
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4