propyl (1R,5S,6R)-6-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase ID: 642013
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCN(C(=O)c3occc3)CC1)CN(C2)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C19H27N3O4/c1-2-9-26-19(24)22-12-15-14(16(15)13-22)11-20-5-7-21(8-6-20)18(23)17-4-3-10-25-17/h3-4,10,14-16H,2,5-9,11-13H2,1H3/t14-,15-,16+
• InChIKey: IPVDBRTUDJIXHR-PHZGNYQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl (1R,5S,6R)-6-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC Traditional name: propyl (1R,5S,6R)-6-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• Synonyms: propyl (1R*,5S*,6r)-6-{[4-(2-furoyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.95805365
• LogD (pH = 7.4): 0.5460974
• Log P: 0.7686096
• Molar Refractivity: 96.7463 cm^3
• Polarizability: 37.11155 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.05
• LOG S: -2.73
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 6