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

• ChemBase ID: 705704
• Molecular Formular: C21H29F2N3O
• Molecular Mass: 377.4712664
• Monoisotopic Mass: 377.227869
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CCN(CC)C
• Canonical SMILES: CCN(CCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)C
• InChI: InChI=1S/C21H29F2N3O/c1-3-24(2)10-9-18(27)26-13-16(15-5-4-6-17(22)19(15)23)21-20(26)14-7-11-25(21)12-8-14/h4-6,14,16,20-21H,3,7-13H2,1-2H3/t16-,20-,21-/m1/s1
• InChIKey: PZLALTYIVQCEGF-MAODMQOUSA-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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]propan-1-one
• Synonyms: 3-[(3S*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-N-ethyl-N-methyl-3-oxopropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.894546
• LogD (pH = 7.4): -0.08451502
• Log P: 2.1247652
• Molar Refractivity: 102.6174 cm^3
• Polarizability: 39.355633 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.94
• LOG S: -4.46
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5