(2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 341053
• Molecular Formular: C22H24F2N2O
• Molecular Mass: 370.4355664
• Monoisotopic Mass: 370.18566984
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)C/C=C/c1occc1)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C/C=C/c1ccco1
• InChI: InChI=1S/C22H24F2N2O/c23-19-7-1-6-17(20(19)24)18-14-26(10-2-4-16-5-3-13-27-16)21-15-8-11-25(12-9-15)22(18)21/h1-7,13,15,18,21-22H,8-12,14H2/b4-2+/t18-,21+,22+/m0/s1
• InChIKey: CVNZUQFWYAKOSC-BQFHMJASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(2E)-3-(2-furyl)prop-2-en-1-yl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0205797
• LogD (pH = 7.4): 2.8149152
• Log P: 3.807187
• Molar Refractivity: 102.7913 cm^3
• Polarizability: 38.82261 Å^3
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.83
• LOG S: -4.16
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 4