(1R,5S,6R)-N-[3-(1H-imidazol-1-yl)propyl]-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 577995
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCCCn1cncc1)CN(C2)Cc1ncccc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccccn1)NCCCn1cncc1
• InChI: InChI=1S/C18H23N5O/c24-18(21-6-3-8-22-9-7-19-13-22)17-15-11-23(12-16(15)17)10-14-4-1-2-5-20-14/h1-2,4-5,7,9,13,15-17H,3,6,8,10-12H2,(H,21,24)/t15-,16+,17+
• InChIKey: CDIREKAKCABTDS-FVQHAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-N-[3-(1H-imidazol-1-yl)propyl]-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R)-N-[3-(imidazol-1-yl)propyl]-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-N-[3-(1H-imidazol-1-yl)propyl]-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.365723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.025775
• LogD (pH = 7.4): -0.8810788
• Log P: -0.38774478
• Molar Refractivity: 91.7673 cm^3
• Polarizability: 35.528698 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.13
• LOG S: -0.62
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7