3-[(2R,3R,6R)-5-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 637813
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C21H26N4OS/c1-27-21-22-10-14(11-23-21)12-25-13-18(16-3-2-4-17(26)9-16)20-19(25)15-5-7-24(20)8-6-15/h2-4,9-11,15,18-20,26H,5-8,12-13H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: IQPGBYWFMHQRKF-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-5-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC Traditional name: 3-[(2R,3R,6R)-5-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• Synonyms: 3-((3R*,3aR*,7aR*)-1-{[2-(methylthio)pyrimidin-5-yl]methyl}octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.06018
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.34781775
• LogD (pH = 7.4): 1.3409417
• Log P: 2.596372
• Molar Refractivity: 110.9991 cm^3
• Polarizability: 42.85701 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -1.88
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4