(1R,5S,6R)-3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 397888
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1ncccc1)CN(C2)Cc1c2c(non2)ccc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cccc2c1non2)NCc1ccccn1
• InChI: InChI=1S/C19H19N5O2/c25-19(21-8-13-5-1-2-7-20-13)17-14-10-24(11-15(14)17)9-12-4-3-6-16-18(12)23-26-22-16/h1-7,14-15,17H,8-11H2,(H,21,25)/t14-,15+,17+
• InChIKey: WJEXWDNFDNTUBD-QLPKVWCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R)-3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.880909
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3382318
• LogD (pH = 7.4): -0.62156725
• Log P: 0.71986437
• Molar Refractivity: 95.6508 cm^3
• Polarizability: 37.67087 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.04
• LOG S: -1.79
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5