5-[(4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridine-1-carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 794968
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1[C@H]3[C@@H](CN(CC3)C/C=C/c3ccccc3)CCC1)cc2)[O-]
• Canonical SMILES: O=C(N1CCC[C@H]2[C@H]1CCN(C2)C/C=C/c1ccccc1)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C24H26N4O3/c29-24(19-10-11-23-21(16-19)25-31-28(23)30)27-14-5-9-20-17-26(15-12-22(20)27)13-4-8-18-6-2-1-3-7-18/h1-4,6-8,10-11,16,20,22H,5,9,12-15,17H2/b8-4+/t20-,22-/m1/s1
• InChIKey: DSDWUTUUBINOMN-NRJYBQPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridine-1-carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-[(4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-octahydro-1,6-naphthyridine-1-carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: (4aR*,8aR*)-1-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]-6-[(2E)-3-phenyl-2-propen-1-yl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.65092003
• LogD (pH = 7.4): 1.1520237
• Log P: 2.3405
• Molar Refractivity: 142.4772 cm^3
• Polarizability: 46.03937 Å^3
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.14
• LOG S: -3.83
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 4