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

• ChemBase ID: 782862
• Molecular Formular: C20H25F2N3O
• Molecular Mass: 361.4288064
• Monoisotopic Mass: 361.19656888
• SMILES: N1(C(=O)N2CCCC2)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)N1CCCC1
• InChI: InChI=1S/C20H25F2N3O/c21-16-5-3-4-14(17(16)22)15-12-25(20(26)24-8-1-2-9-24)18-13-6-10-23(11-7-13)19(15)18/h3-5,13,15,18-19H,1-2,6-12H2/t15-,18+,19+/m0/s1
• InChIKey: RGHOXUGKPGOPFA-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(pyrrolidine-1-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(pyrrolidine-1-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(pyrrolidin-1-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.56203115
• LogD (pH = 7.4): 1.9855546
• Log P: 2.1590502
• Molar Refractivity: 95.7515 cm^3
• Polarizability: 36.428585 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.16
• LOG S: -4.53
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 1