(1R,5S,6R)-3-(quinolin-4-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 547357
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1c2c(ncc1)cccc2
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C16H16N2O2/c19-16(20)15-12-8-18(9-13(12)15)7-10-5-6-17-14-4-2-1-3-11(10)14/h1-6,12-13,15H,7-9H2,(H,19,20)/t12-,13+,15+
• InChIKey: MTGISJSVONQKAF-NHAGDIPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.812064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.21531
• LogD (pH = 7.4): -1.2104081
• Log P: -1.2090296
• Molar Refractivity: 74.8429 cm^3
• Polarizability: 30.414938 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -3.99
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3