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

• ChemBase ID: 553168
• Molecular Formular: C19H25F2N3O
• Molecular Mass: 349.4181064
• Monoisotopic Mass: 349.19656888
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)C(N)(C)C
• Canonical SMILES: O=C(C(N)(C)C)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C19H25F2N3O/c1-19(2,22)18(25)24-10-13(12-4-3-5-14(20)15(12)21)17-16(24)11-6-8-23(17)9-7-11/h3-5,11,13,16-17H,6-10,22H2,1-2H3/t13-,16+,17+/m0/s1
• InChIKey: BEKXEQYBHHGAAY-IAOVAPTHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6412218
• LogD (pH = 7.4): 0.29710624
• Log P: 1.7168463
• Molar Refractivity: 92.3073 cm^3
• Polarizability: 35.688118 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.63
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2