(1R,5S,6R)-3-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N-[2-(1H-imidazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 715832
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCCc1nc[nH]c1)CN(C2)CC1[C@@H]2C=C[C@H](C1)C2
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)CC1C[C@@H]2C[C@H]1C=C2)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H26N4O/c24-19(21-4-3-15-7-20-11-22-15)18-16-9-23(10-17(16)18)8-14-6-12-1-2-13(14)5-12/h1-2,7,11-14,16-18H,3-6,8-10H2,(H,20,22)(H,21,24)/t12-,13+,14?,16-,17+,18+/m0/s1
• InChIKey: BRIYPPHYBFLBHM-DHSXIMMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N-[2-(1H-imidazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R)-3-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N-[2-(1H-imidazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6S*)-3-[(1S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N-[2-(1H-imidazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8705344
• LogD (pH = 7.4): -2.473322
• Log P: 0.39968893
• Molar Refractivity: 94.3281 cm^3
• Polarizability: 36.184566 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.69
• LOG S: -2.17
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6