ethyl (1R,5S,6R)-3-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

• ChemBase ID: 421804
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)OCC)CN(C(=O)c1nnn(c1)CC1CNCCC1)C2
• Canonical SMILES: CCOC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C17H25N5O3/c1-2-25-17(24)15-12-8-21(9-13(12)15)16(23)14-10-22(20-19-14)7-11-4-3-5-18-6-11/h10-13,15,18H,2-9H2,1H3/t11?,12-,13+,15+
• InChIKey: SRGKEURWRZPOFL-JYBDTMGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1R,5S,6R)-3-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
• IUPAC Traditional name: ethyl (1R,5S,6R)-3-[1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
• Synonyms: ethyl (1R*,5S*,6r)-3-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-azabicyclo[3.1.0]hexane-6-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4281533
• LogD (pH = 7.4): -2.9573476
• Log P: -0.19711648
• Molar Refractivity: 102.5324 cm^3
• Polarizability: 34.9896 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.32
• LOG S: -2.77
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6