1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethan-1-one

• ChemBase ID: 499333
• Molecular Formular: C22H28N2OS
• Molecular Mass: 368.53552
• Monoisotopic Mass: 368.19223453
• SMILES: N1(C(=O)Cc2c(C)cccc2)[C@H]2[C@@H](CN(Cc3sccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@H]1CCN(C2)Cc1cccs1)Cc1ccccc1C
• InChI: InChI=1S/C22H28N2OS/c1-17-6-2-3-7-18(17)14-22(25)24-11-4-8-19-15-23(12-10-21(19)24)16-20-9-5-13-26-20/h2-3,5-7,9,13,19,21H,4,8,10-12,14-16H2,1H3/t19-,21-/m1/s1
• InChIKey: FQCSGHHITDWMHG-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone
• Synonyms: (4aR*,8aR*)-1-[(2-methylphenyl)acetyl]-6-(2-thienylmethyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.68416506
• LogD (pH = 7.4): 2.282837
• Log P: 3.879345
• Molar Refractivity: 108.2618 cm^3
• Polarizability: 41.8731 Å^3
• Polar Surface Area: 23.55 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: 3.62
• LOG S: -3.95
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4