2-{[(1R,5S,6R)-3-[(2E)-hex-2-en-1-yl]-3-azabicyclo[3.1.0]hexan-6-yl]formamido}acetamide

• ChemBase ID: 606392
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCC(=O)N)CN(C2)C/C=C/CCC
• Canonical SMILES: CCC/C=C/CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)NCC(=O)N
• InChI: InChI=1S/C14H23N3O2/c1-2-3-4-5-6-17-8-10-11(9-17)13(10)14(19)16-7-12(15)18/h4-5,10-11,13H,2-3,6-9H2,1H3,(H2,15,18)(H,16,19)/b5-4+/t10-,11+,13+
• InChIKey: FIIHIGDAKAJGIM-CRDKLKBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1R,5S,6R)-3-[(2E)-hex-2-en-1-yl]-3-azabicyclo[3.1.0]hexan-6-yl]formamido}acetamide
• IUPAC Traditional name: 2-{[(1R,5S,6R)-3-[(2E)-hex-2-en-1-yl]-3-azabicyclo[3.1.0]hexan-6-yl]formamido}acetamide
• Synonyms: (1R*,5S*,6r)-N-(2-amino-2-oxoethyl)-3-[(2E)-hex-2-en-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.044657
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2966056
• LogD (pH = 7.4): -1.5940039
• Log P: -0.26484117
• Molar Refractivity: 74.9729 cm^3
• Polarizability: 28.767132 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.31
• LOG S: -2.71
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7