(1R,5S,6R)-3-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 558459
• Molecular Formular: C14H20ClN3O2
• Molecular Mass: 297.7805
• Monoisotopic Mass: 297.12440458
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(Cc1c([nH]c(n1)CCCC)Cl)C2
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)O
• InChI: InChI=1S/C14H20ClN3O2/c1-2-3-4-11-16-10(13(15)17-11)7-18-5-8-9(6-18)12(8)14(19)20/h8-9,12H,2-7H2,1H3,(H,16,17)(H,19,20)/t8-,9+,12+
• InChIKey: QRMINDQXRVTCMU-GDGBQDQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9934673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.275709
• LogD (pH = 7.4): -1.6385624
• Log P: -1.2779763
• Molar Refractivity: 76.4297 cm^3
• Polarizability: 29.857733 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -4.65
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6