1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione

• ChemBase ID: 407872
• Molecular Formular: C21H25F2N3O2
• Molecular Mass: 389.4389064
• Monoisotopic Mass: 389.1914835
• SMILES: N1(C(=O)C(=O)N2CCCC2)[C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(=O)N1CCCC1
• InChI: InChI=1S/C21H25F2N3O2/c22-15-9-14(10-16(23)11-15)17-12-26(21(28)20(27)25-5-1-2-6-25)18-13-3-7-24(8-4-13)19(17)18/h9-11,13,17-19H,1-8,12H2/t17-,18-,19-/m1/s1
• InChIKey: DRDAANUEBDDWIN-GUDVDZBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• Synonyms: (3S*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-[oxo(pyrrolidin-1-yl)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.38186908
• LogD (pH = 7.4): 1.5590757
• Log P: 1.6452472
• Molar Refractivity: 100.6919 cm^3
• Polarizability: 38.384422 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.26
• LOG S: -3.12
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2