1-[(4aR,8aS)-1-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase ID: 466807
• Molecular Formular: C22H28N2O2S
• Molecular Mass: 384.53492
• Monoisotopic Mass: 384.18714915
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1)Cc1sccc1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2Cc1cccs1)CCOc1ccccc1
• InChI: InChI=1S/C22H28N2O2S/c25-22(11-14-26-19-7-2-1-3-8-19)24-13-10-21-18(16-24)6-4-12-23(21)17-20-9-5-15-27-20/h1-3,5,7-9,15,18,21H,4,6,10-14,16-17H2/t18-,21+/m1/s1
• InChIKey: PHXNDZFZBRPHDQ-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-(thiophen-2-ylmethyl)-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• Synonyms: (4aR*,8aS*)-6-(3-phenoxypropanoyl)-1-(2-thienylmethyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.032026485
• LogD (pH = 7.4): 1.4107561
• Log P: 3.2855
• Molar Refractivity: 109.1602 cm^3
• Polarizability: 42.624073 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.89
• LOG S: -3.2
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6