N-ethyl-2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-4-carboxamide

• ChemBase ID: 786241
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)c1cc(C(=O)NCC)ccn1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-2-24-23(28)18-8-11-25-20(14-18)27-15-19(16-6-4-3-5-7-16)22-21(27)17-9-12-26(22)13-10-17/h3-8,11,14,17,19,21-22H,2,9-10,12-13,15H2,1H3,(H,24,28)/t19-,21+,22+/m0/s1
• InChIKey: DVVXCCPKCAPMJH-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-ethyl-2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-4-carboxamide
• Synonyms: N-ethyl-2-[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.312199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30334428
• LogD (pH = 7.4): 1.352053
• Log P: 2.8261776
• Molar Refractivity: 112.4152 cm^3
• Polarizability: 42.517624 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.92
• LOG S: -2.73
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4