(4aR,8aR)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-[(2E)-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridine

• ChemBase ID: 734809
• Molecular Formular: C26H30N2O3
• Molecular Mass: 418.528
• Monoisotopic Mass: 418.22564283
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)[C@H]2[C@@H](CN(CC2)C/C=C/c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@H]1CCN(C2)C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H30N2O3/c29-26(21-10-11-24-25(18-21)31-17-16-30-24)28-14-5-9-22-19-27(15-12-23(22)28)13-4-8-20-6-2-1-3-7-20/h1-4,6-8,10-11,18,22-23H,5,9,12-17,19H2/b8-4+/t22-,23-/m1/s1
• InChIKey: NRUZJMPQTIOAOZ-CEYISNLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-[(2E)-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridine
• IUPAC Traditional name: (4aR,8aR)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-[(2E)-3-phenylprop-2-en-1-yl]-octahydro-1,6-naphthyridine
• Synonyms: (4aR*,8aR*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-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): 0.6484489
• LogD (pH = 7.4): 2.381582
• Log P: 3.595925
• Molar Refractivity: 123.5553 cm^3
• Polarizability: 47.223465 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.13
• LOG S: -4.55
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4