(1R,5S,6R)-3-[(1-ethyl-1H-indol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 376045
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1cc2c(n(cc2)CC)cc1
• Canonical SMILES: CCn1ccc2c1ccc(c2)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)O
• InChI: InChI=1S/C17H20N2O2/c1-2-19-6-5-12-7-11(3-4-15(12)19)8-18-9-13-14(10-18)16(13)17(20)21/h3-7,13-14,16H,2,8-10H2,1H3,(H,20,21)/t13-,14+,16+
• InChIKey: WDOGLHIBWLJCIH-FOLVSLTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-[(1-ethyl-1H-indol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-[(1-ethylindol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-[(1-ethyl-1H-indol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.008224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.69674605
• LogD (pH = 7.4): -0.68891823
• Log P: -0.6870459
• Molar Refractivity: 81.6534 cm^3
• Polarizability: 32.605915 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -4.95
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 4