(1R,5S,6R)-3-(pyridin-2-ylmethyl)-N-[2-(thiophen-2-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 657455
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCCc1sccc1)CN(C2)Cc1ncccc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccccn1)NCCc1cccs1
• InChI: InChI=1S/C18H21N3OS/c22-18(20-8-6-14-5-3-9-23-14)17-15-11-21(12-16(15)17)10-13-4-1-2-7-19-13/h1-5,7,9,15-17H,6,8,10-12H2,(H,20,22)/t15-,16+,17+
• InChIKey: PTZQQLZMSUDPIX-FVQHAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-(pyridin-2-ylmethyl)-N-[2-(thiophen-2-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R)-3-(pyridin-2-ylmethyl)-N-[2-(thiophen-2-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-3-(pyridin-2-ylmethyl)-N-[2-(2-thienyl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.373889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5338097
• LogD (pH = 7.4): 1.1467156
• Log P: 1.5713843
• Molar Refractivity: 91.3293 cm^3
• Polarizability: 35.521965 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.62
• LOG S: -0.82
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6