1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropan-1-amine

• ChemBase ID: 412178
• Molecular Formular: C19H23F2N3O
• Molecular Mass: 347.4022264
• Monoisotopic Mass: 347.18091881
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)C1(CC1)N
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1(N)CC1
• InChI: InChI=1S/C19H23F2N3O/c20-13-7-12(8-14(21)9-13)15-10-24(18(25)19(22)3-4-19)16-11-1-5-23(6-2-11)17(15)16/h7-9,11,15-17H,1-6,10,22H2/t15-,16+,17+/m0/s1
• InChIKey: KRHCFGPEUUBOEO-GVDBMIGSSA-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]undecane-5-carbonyl]cyclopropan-1-amine
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclopropan-1-amine
• Synonyms: (1-{[(3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}cyclopropyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5462604
• LogD (pH = 7.4): 0.3704168
• Log P: 1.4090279
• Molar Refractivity: 90.3511 cm^3
• Polarizability: 34.974514 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: 1.49
• LOG S: -3.01
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2