{2-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazol-4-yl}methanol

• ChemBase ID: 615234
• Molecular Formular: C19H21F2N3OS
• Molecular Mass: 377.4513464
• Monoisotopic Mass: 377.13733975
• SMILES: N1(c2nc(cs2)CO)[C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: OCc1csc(n1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C19H21F2N3OS/c20-15-3-1-2-13(16(15)21)14-8-24(19-22-12(9-25)10-26-19)17-11-4-6-23(7-5-11)18(14)17/h1-3,10-11,14,17-18,25H,4-9H2/t14-,17-,18-/m1/s1
• InChIKey: NOKOFBXDFDBZQS-ZTFGCOKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-1,3-thiazol-4-yl}methanol
• IUPAC Traditional name: {2-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-1,3-thiazol-4-yl}methanol
• Synonyms: {2-[(2R*,3S*,6R*)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-1,3-thiazol-4-yl}methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.65
• LOG S: -2.35
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 1.0291771
• LogD (pH = 7.4): 2.6403534
• Log P: 2.960837
• Molar Refractivity: 96.9431 cm^3
• Polarizability: 36.54091 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.988531
• H Acceptors: 4
• H Donor: 1