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

• ChemBase ID: 861977
• 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)C(N)(C)C
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(N)(C)C
• InChI: InChI=1S/C19H25F2N3O/c1-19(2,22)18(25)24-10-15(12-7-13(20)9-14(21)8-12)17-16(24)11-3-5-23(17)6-4-11/h7-9,11,15-17H,3-6,10,22H2,1-2H3/t15-,16-,17-/m1/s1
• InChIKey: NNGWHCZSNGFKDH-BRWVUGGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-methylpropan-1-one
• IUPAC Traditional name: 2-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-methylpropan-1-one
• Synonyms: 1-[(3S*,3aR*,7aR*)-3-(3,5-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): -2.6676984
• LogD (pH = 7.4): 0.28813776
• Log P: 1.7168463
• Molar Refractivity: 92.3073 cm^3
• Polarizability: 35.690334 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: 2.34
• LOG S: -3.75
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2