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

• ChemBase ID: 566650
• Molecular Formular: C20H22F2N4O
• Molecular Mass: 372.4116864
• Monoisotopic Mass: 372.17616778
• SMILES: N1(C(=O)c2[nH]nc(c2)C)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H22F2N4O/c1-11-9-16(24-23-11)20(27)26-10-14(13-3-2-4-15(21)17(13)22)19-18(26)12-5-7-25(19)8-6-12/h2-4,9,12,14,18-19H,5-8,10H2,1H3,(H,23,24)/t14-,18+,19+/m0/s1
• InChIKey: KLCBHIRHABDDPE-GDIGMMSISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.842147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3598222
• LogD (pH = 7.4): 1.7079993
• Log P: 1.8491758
• Molar Refractivity: 98.5673 cm^3
• Polarizability: 36.637035 Å^3
• Polar Surface Area: 52.23 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: 1.34
• LOG S: -3.06
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2