(4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-decahydro-1,6-naphthyridine

• ChemBase ID: 478888
• Molecular Formular: C28H32N4O
• Molecular Mass: 440.57988
• Monoisotopic Mass: 440.25761166
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)[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)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C28H32N4O/c33-28(25-12-4-10-24(20-25)21-31-17-7-15-29-31)32-18-6-13-26-22-30(19-14-27(26)32)16-5-11-23-8-2-1-3-9-23/h1-5,7-12,15,17,20,26-27H,6,13-14,16,18-19,21-22H2/b11-5+/t26-,27-/m1/s1
• InChIKey: MSNKROXWCMSUHR-YZMCIJTKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2907888
• LogD (pH = 7.4): 3.0250068
• Log P: 4.2351255
• Molar Refractivity: 146.1139 cm^3
• Polarizability: 51.100044 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.66
• LOG S: -5.69
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6