(1R,5S,6R)-3-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 750455
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1cc(c(cc1C)OCC)C(C)C
• Canonical SMILES: CCOc1cc(C)c(cc1C(C)C)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)O
• InChI: InChI=1S/C19H27NO3/c1-5-23-17-6-12(4)13(7-14(17)11(2)3)8-20-9-15-16(10-20)18(15)19(21)22/h6-7,11,15-16,18H,5,8-10H2,1-4H3,(H,21,22)/t15-,16+,18+
• InChIKey: CEKPMXZGQFLDFZ-VQFNDLOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-(4-ethoxy-5-isopropyl-2-methylbenzyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7665443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5862876
• LogD (pH = 7.4): 0.58694696
• Log P: 0.59061927
• Molar Refractivity: 91.3654 cm^3
• Polarizability: 35.36389 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -6.38
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6