(1S,6R)-3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 454121
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N1[C@@H]2CN(CC[C@H]1CC2)C/C=C/c1occc1
• Canonical SMILES: C(=C\c1ccco1)/CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C14H20N2O/c1(3-14-4-2-10-17-14)8-16-9-7-12-5-6-13(11-16)15-12/h1-4,10,12-13,15H,5-9,11H2/b3-1+/t12-,13+/m1/s1
• InChIKey: WFLPGWFQIMYDNQ-MFDKULFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-[(2E)-3-(2-furyl)prop-2-en-1-yl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.903677
• LogD (pH = 7.4): -1.4540286
• Log P: 1.6341679
• Molar Refractivity: 69.8124 cm^3
• Polarizability: 27.045984 Å^3
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -1.45
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 3