1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(dimethylamino)propan-1-one

• ChemBase ID: 599922
• Molecular Formular: C20H27F2N3O
• Molecular Mass: 363.4446864
• Monoisotopic Mass: 363.21221894
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CCN(C)C
• Canonical SMILES: CN(CCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)C
• InChI: InChI=1S/C20H27F2N3O/c1-23(2)9-8-17(26)25-12-15(14-4-3-5-16(21)18(14)22)20-19(25)13-6-10-24(20)11-7-13/h3-5,13,15,19-20H,6-12H2,1-2H3/t15-,19-,20-/m1/s1
• InChIKey: UCZXWSZKHMXWFM-CDHQVMDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(dimethylamino)propan-1-one
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(dimethylamino)propan-1-one
• Synonyms: 3-[(3S*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-N,N-dimethyl-3-oxopropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.1559942
• LogD (pH = 7.4): -0.17368512
• Log P: 1.7679573
• Molar Refractivity: 97.8688 cm^3
• Polarizability: 37.521328 Å^3
• Polar Surface Area: 26.79 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: 2.41
• LOG S: -3.91
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4