(1R,5S,6R)-3-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-N-[2-(1H-imidazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 601960
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCCn1cncc1)CN(C2)Cc1c(c(ncc1CO)C)O
• Canonical SMILES: OCc1cnc(c(c1CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)NCCn1cncc1)O)C
• InChI: InChI=1S/C19H25N5O3/c1-12-18(26)14(13(10-25)6-22-12)7-24-8-15-16(9-24)17(15)19(27)21-3-5-23-4-2-20-11-23/h2,4,6,11,15-17,25-26H,3,5,7-10H2,1H3,(H,21,27)/t15-,16+,17+
• InChIKey: DJPQWASYRFNTDR-FVQHAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-N-[2-(1H-imidazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R)-3-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-N-[2-(imidazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-3-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-N-[2-(1H-imidazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.195864
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.016234
• LogD (pH = 7.4): -2.8614833
• Log P: -2.3419497
• Molar Refractivity: 100.8124 cm^3
• Polarizability: 38.546883 Å^3
• Polar Surface Area: 103.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.99
• LOG S: -1.52
• Polar Surface Area: 103.51 Å^2
• Rotatable Bonds: 7