(2E)-1-[(4aR,8aS)-6-[2-(2-fluorophenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-4-methylpent-2-en-1-one

• ChemBase ID: 865506
• Molecular Formular: C22H29FN2O2
• Molecular Mass: 372.4762632
• Monoisotopic Mass: 372.2213064
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cc3c(F)cccc3)CC2)CCC1)C(=O)/C=C/C(C)C
• Canonical SMILES: CC(/C=C/C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)Cc1ccccc1F)C
• InChI: InChI=1S/C22H29FN2O2/c1-16(2)9-10-21(26)25-12-5-7-18-15-24(13-11-20(18)25)22(27)14-17-6-3-4-8-19(17)23/h3-4,6,8-10,16,18,20H,5,7,11-15H2,1-2H3/b10-9+/t18-,20+/m1/s1
• InChIKey: PERYRHGOMCKFNG-BXZLMWMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(4aR,8aS)-6-[2-(2-fluorophenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-4-methylpent-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(4aR,8aS)-6-[2-(2-fluorophenyl)acetyl]-octahydro-1,6-naphthyridin-1-yl]-4-methylpent-2-en-1-one
• Synonyms: (4aR*,8aS*)-6-[(2-fluorophenyl)acetyl]-1-[(2E)-4-methyl-2-pentenoyl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9726784
• LogD (pH = 7.4): 2.972681
• Log P: 2.972681
• Molar Refractivity: 105.6765 cm^3
• Polarizability: 40.165718 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.32
• LOG S: -5.11
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3