(1R,5S,6R)-3-[(3-chloro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 649851
• Molecular Formular: C14H16ClNO3
• Molecular Mass: 281.73474
• Monoisotopic Mass: 281.08187106
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)O
• InChI: InChI=1S/C14H16ClNO3/c1-19-12-3-2-8(4-11(12)15)5-16-6-9-10(7-16)13(9)14(17)18/h2-4,9-10,13H,5-7H2,1H3,(H,17,18)/t9-,10+,13+
• InChIKey: VESZNIIHVXJGTM-IWIIMEHWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4560392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.91625065
• LogD (pH = 7.4): -0.9723636
• Log P: -0.9158261
• Molar Refractivity: 72.1896 cm^3
• Polarizability: 28.240372 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -4.6
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4