(4aS,8aR)-1-(2-phenylethyl)-6-(pyridin-4-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 629530
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: N1([C@H]2[C@H](CN(CC2)c2ccncc2)CCC1=O)CCc1ccccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)c1ccncc1
• InChI: InChI=1S/C21H25N3O/c25-21-7-6-18-16-23(19-8-12-22-13-9-19)14-11-20(18)24(21)15-10-17-4-2-1-3-5-17/h1-5,8-9,12-13,18,20H,6-7,10-11,14-16H2/t18-,20+/m0/s1
• InChIKey: KNVYDMQCYMNHOW-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-phenylethyl)-6-(pyridin-4-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-phenylethyl)-6-(pyridin-4-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-phenylethyl)-6-pyridin-4-yloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.418982
• LogD (pH = 7.4): 1.5620278
• Log P: 2.4020169
• Molar Refractivity: 100.0597 cm^3
• Polarizability: 38.3327 Å^3
• Polar Surface Area: 36.44 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: 3.0
• LOG S: -4.21
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4