(1R,5S,6R)-3-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 357073
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1c(c(OC)ccc1)OCCn1cncc1
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-25-16-4-2-3-13(18(16)26-8-7-21-6-5-20-12-21)9-22-10-14-15(11-22)17(14)19(23)24/h2-6,12,14-15,17H,7-11H2,1H3,(H,23,24)/t14-,15+,17+
• InChIKey: HLHYRCKNIXTMCU-QLPKVWCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2085066
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.188849
• LogD (pH = 7.4): -1.4461199
• Log P: -1.4781066
• Molar Refractivity: 95.7885 cm^3
• Polarizability: 37.033054 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.34
• LOG S: -4.17
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 8