(2R,3S,6R)-5-(1,8-naphthyridine-2-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 675687
• Molecular Formular: C24H24N4O
• Molecular Mass: 384.47356
• Monoisotopic Mass: 384.19501141
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1nc2ncccc2cc1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1ccc2c(n1)nccc2
• InChI: InChI=1S/C24H24N4O/c29-24(20-9-8-18-7-4-12-25-23(18)26-20)28-15-19(16-5-2-1-3-6-16)22-21(28)17-10-13-27(22)14-11-17/h1-9,12,17,19,21-22H,10-11,13-15H2/t19-,21-,22-/m1/s1
• InChIKey: IAHDDXVPECNDGL-CEMLEFRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-(1,8-naphthyridine-2-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-(1,8-naphthyridine-2-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-(1,8-naphthyridin-2-ylcarbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.297496
• LogD (pH = 7.4): 2.0695937
• Log P: 2.8590539
• Molar Refractivity: 112.9433 cm^3
• Polarizability: 43.736416 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -3.78
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2