(4aR,8aS)-6-(2-phenylethyl)-1-[2-(1H-pyrazol-1-yl)benzoyl]-decahydro-1,6-naphthyridine

• ChemBase ID: 603353
• Molecular Formular: C26H30N4O
• Molecular Mass: 414.5426
• Monoisotopic Mass: 414.2419616
• SMILES: C(=O)(N1[C@@H]2[C@@H](CN(CC2)CCc2ccccc2)CCC1)c1c(n2nccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCC[C@H]2[C@@H]1CCN(C2)CCc1ccccc1
• InChI: InChI=1S/C26H30N4O/c31-26(23-11-4-5-12-25(23)30-17-7-15-27-30)29-16-6-10-22-20-28(19-14-24(22)29)18-13-21-8-2-1-3-9-21/h1-5,7-9,11-12,15,17,22,24H,6,10,13-14,16,18-20H2/t22-,24+/m1/s1
• InChIKey: KMKMVZQNJWLLCT-VWNXMTODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-6-(2-phenylethyl)-1-[2-(1H-pyrazol-1-yl)benzoyl]-decahydro-1,6-naphthyridine
• IUPAC Traditional name: (4aR,8aS)-6-(2-phenylethyl)-1-[2-(pyrazol-1-yl)benzoyl]-octahydro-1,6-naphthyridine
• Synonyms: (4aR*,8aS*)-6-(2-phenylethyl)-1-[2-(1H-pyrazol-1-yl)benzoyl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.50704277
• LogD (pH = 7.4): 1.9057584
• Log P: 3.8473566
• Molar Refractivity: 125.396 cm^3
• Polarizability: 48.27428 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.23
• LOG S: -4.65
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5