1-[(4aR,8aS)-1-{[4-(furan-2-yl)phenyl]methyl}-decahydro-1,6-naphthyridin-6-yl]ethan-1-one

• ChemBase ID: 399439
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)C)CC2)CCC1)Cc1ccc(c2occc2)cc1
• Canonical SMILES: CC(=O)N1CC[C@H]2[C@@H](C1)CCCN2Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C21H26N2O2/c1-16(24)22-12-10-20-19(15-22)4-2-11-23(20)14-17-6-8-18(9-7-17)21-5-3-13-25-21/h3,5-9,13,19-20H,2,4,10-12,14-15H2,1H3/t19-,20+/m1/s1
• InChIKey: XOERYTWTIBFCJW-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-{[4-(furan-2-yl)phenyl]methyl}-decahydro-1,6-naphthyridin-6-yl]ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-{[4-(furan-2-yl)phenyl]methyl}-octahydro-1,6-naphthyridin-6-yl]ethanone
• Synonyms: (4aR*,8aS*)-6-acetyl-1-[4-(2-furyl)benzyl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0148394
• LogD (pH = 7.4): 0.38223085
• Log P: 2.3261745
• Molar Refractivity: 99.1359 cm^3
• Polarizability: 39.6997 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -2.45
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3