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

• ChemBase ID: 369082
• Molecular Formular: C20H25F2N3O
• Molecular Mass: 361.4288064
• Monoisotopic Mass: 361.19656888
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)C1(N)CCC1
• Canonical SMILES: O=C(C1(N)CCC1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H25F2N3O/c21-15-4-1-3-13(16(15)22)14-11-25(19(26)20(23)7-2-8-20)17-12-5-9-24(10-6-12)18(14)17/h1,3-4,12,14,17-18H,2,5-11,23H2/t14-,17+,18+/m0/s1
• InChIKey: XUCWUEVAKCDUJY-BMGDILEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclobutan-1-amine
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclobutan-1-amine
• Synonyms: (1-{[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}cyclobutyl)amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2145703
• LogD (pH = 7.4): 0.61090386
• Log P: 1.8535966
• Molar Refractivity: 94.9521 cm^3
• Polarizability: 36.80415 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -3.48