propan-2-yl (2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate

• ChemBase ID: 356655
• Molecular Formular: C19H24F2N2O2
• Molecular Mass: 350.4028664
• Monoisotopic Mass: 350.18058446
• SMILES: N1(C(=O)OC(C)C)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: CC(OC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)C
• InChI: InChI=1S/C19H24F2N2O2/c1-11(2)25-19(24)23-10-14(13-4-3-5-15(20)16(13)21)18-17(23)12-6-8-22(18)9-7-12/h3-5,11-12,14,17-18H,6-10H2,1-2H3/t14-,17+,18+/m0/s1
• InChIKey: AHJXOANNXLWPQE-BMGDILEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxylate
• IUPAC Traditional name: isopropyl (2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxylate
• Synonyms: isopropyl (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5011603
• LogD (pH = 7.4): 2.8800654
• Log P: 3.0321202
• Molar Refractivity: 90.5314 cm^3
• Polarizability: 34.888424 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.24
• LOG S: -3.51
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3