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

• ChemBase ID: 692366
• Molecular Formular: C19H25F2N3O
• Molecular Mass: 349.4181064
• Monoisotopic Mass: 349.19656888
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)CN(C)C
• Canonical SMILES: CN(CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C19H25F2N3O/c1-22(2)11-17(25)24-10-16(13-7-14(20)9-15(21)8-13)19-18(24)12-3-5-23(19)6-4-12/h7-9,12,16,18-19H,3-6,10-11H2,1-2H3/t16-,18+,19+/m0/s1
• InChIKey: YEXACACXMXFBRS-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8890281
• LogD (pH = 7.4): 1.0194678
• Log P: 1.5309446
• Molar Refractivity: 93.1694 cm^3
• Polarizability: 35.690334 Å^3
• Polar Surface Area: 26.79 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: 2.37
• LOG S: -3.77
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3