(1S,6R)-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase ID: 691770
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)Nc1ccc(SCCc2ncccc2)cc1
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)Nc1ccc(cc1)SCCc1ccccn1
• InChI: InChI=1S/C21H26N4OS/c26-21(25-18-6-7-19(25)15-22-13-10-18)24-17-4-8-20(9-5-17)27-14-11-16-3-1-2-12-23-16/h1-5,8-9,12,18-19,22H,6-7,10-11,13-15H2,(H,24,26)/t18-,19+/m1/s1
• InChIKey: NFRFBNLJWNADEC-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC Traditional name: (1S,6R)-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• Synonyms: (1S*,6R*)-N-{4-[(2-pyridin-2-ylethyl)thio]phenyl}-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.39857
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47261277
• LogD (pH = 7.4): 1.3909205
• Log P: 2.7238503
• Molar Refractivity: 111.3343 cm^3
• Polarizability: 42.807533 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -2.57
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5