ethyl 2-[(1R,5S,6S)-6-[(furan-3-ylmethyl)(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate

• ChemBase ID: 824715
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)CC(=O)OCC)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCOC(=O)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C16H22N2O4/c1-3-22-14(19)9-18-7-12-13(8-18)15(12)16(20)17(2)6-11-4-5-21-10-11/h4-5,10,12-13,15H,3,6-9H2,1-2H3/t12-,13+,15+
• InChIKey: GAFHENHFNLJEKE-NHAGDIPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(1R,5S,6S)-6-[(furan-3-ylmethyl)(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate
• IUPAC Traditional name: ethyl 2-[(1R,5S,6S)-6-[(furan-3-ylmethyl)(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate
• Synonyms: ethyl ((1R*,5S*,6r)-6-{[(3-furylmethyl)(methyl)amino]carbonyl}-3-azabicyclo[3.1.0]hex-3-yl)acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.070549
• LogD (pH = 7.4): 0.051984295
• Log P: 0.126176
• Molar Refractivity: 80.6529 cm^3
• Polarizability: 31.376894 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.71
• LOG S: -2.04
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 7