(1R,7S)-6-(4,4-difluoropiperidine-1-carbonyl)-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase ID: 728962
• Molecular Formular: C20H21F2N3O3
• Molecular Mass: 389.3958464
• Monoisotopic Mass: 389.15509799
• SMILES: C12C(C(=O)N3CCC(CC3)(F)F)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@]23C1C([C@@H](O3)C=C2)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C20H21F2N3O3/c21-20(22)5-8-24(9-6-20)17(26)15-14-3-4-19(28-14)12-25(18(27)16(15)19)11-13-2-1-7-23-10-13/h1-4,7,10,14-16H,5-6,8-9,11-12H2/t14-,15?,16?,19-/m0/s1
• InChIKey: AKTDLZJLSLFNMW-QAVIERHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-6-(4,4-difluoropiperidine-1-carbonyl)-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC Traditional name: (1R,7S)-6-(4,4-difluoropiperidine-1-carbonyl)-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• Synonyms: (3aR*,6S*)-7-[(4,4-difluoropiperidin-1-yl)carbonyl]-2-(pyridin-3-ylmethyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.351103
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.30019057
• LogD (pH = 7.4): 0.3714536
• Log P: 0.37246323
• Molar Refractivity: 95.6254 cm^3
• Polarizability: 36.56518 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.62
• LOG S: -1.61
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3