N-{2-oxo-2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethyl}methanesulfonamide

• ChemBase ID: 596218
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CNS(=O)(=O)C
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)CNS(=O)(=O)C
• InChI: InChI=1S/C18H25N3O3S/c1-25(23,24)19-11-16(22)21-12-15(13-5-3-2-4-6-13)18-17(21)14-7-9-20(18)10-8-14/h2-6,14-15,17-19H,7-12H2,1H3/t15-,17-,18-/m1/s1
• InChIKey: TTXMRMOMCOPGCB-KBAYOESNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-oxo-2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethyl}methanesulfonamide
• IUPAC Traditional name: N-{2-oxo-2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethyl}methanesulfonamide
• Synonyms: N-{2-oxo-2-[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]ethyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.22
• LOG S: -2.89
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 95.7121 cm^3
• Polarizability: 38.303017 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.971668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.061611
• LogD (pH = 7.4): -1.299415
• Log P: -0.3935943