(4aR,8aS)-1-(3-ethoxypropyl)-6-[(4-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 395592
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(cc2)OC)CCC1=O)CCCOCC
• Canonical SMILES: CCOCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H32N2O3/c1-3-26-14-4-12-23-20-11-13-22(16-18(20)7-10-21(23)24)15-17-5-8-19(25-2)9-6-17/h5-6,8-9,18,20H,3-4,7,10-16H2,1-2H3/t18-,20+/m1/s1
• InChIKey: RXZWHXAHTREYFV-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-(3-ethoxypropyl)-6-[(4-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-(3-ethoxypropyl)-6-[(4-methoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-(3-ethoxypropyl)-6-(4-methoxybenzyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3819356
• LogD (pH = 7.4): 0.3197091
• Log P: 1.6520288
• Molar Refractivity: 104.0838 cm^3
• Polarizability: 40.593136 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -1.46
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5