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

• ChemBase ID: 603915
• Molecular Formular: C23H26ClN3O
• Molecular Mass: 395.92504
• Monoisotopic Mass: 395.17644015
• SMILES: N1(C(=O)c2cc(ncc2)Cl)[C@H]2[C@@H](CN(CC2)C/C=C/c2ccccc2)CCC1
• Canonical SMILES: Clc1nccc(c1)C(=O)N1CCC[C@H]2[C@H]1CCN(C2)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H26ClN3O/c24-22-16-19(10-12-25-22)23(28)27-14-5-9-20-17-26(15-11-21(20)27)13-4-8-18-6-2-1-3-7-18/h1-4,6-8,10,12,16,20-21H,5,9,11,13-15,17H2/b8-4+/t20-,21-/m1/s1
• InChIKey: GIFZTGLSSORCCY-FTWXOEDXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7634277
• LogD (pH = 7.4): 2.502663
• Log P: 3.689342
• Molar Refractivity: 116.3071 cm^3
• Polarizability: 43.946136 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.52
• LOG S: -4.74
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4