(4aS,8aR)-6-(furan-3-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 740261
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cocc3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)C(=O)c1cocc1
• InChI: InChI=1S/C20H23N3O3/c24-19-5-4-15-13-22(20(25)16-8-12-26-14-16)10-7-18(15)23(19)11-6-17-3-1-2-9-21-17/h1-3,8-9,12,14-15,18H,4-7,10-11,13H2/t15-,18+/m0/s1
• InChIKey: DWSMHDUQRZNYGZ-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(furan-3-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(furan-3-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(3-furoyl)-1-(2-pyridin-2-ylethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.71806175
• LogD (pH = 7.4): 0.76144993
• Log P: 0.76203436
• Molar Refractivity: 96.4385 cm^3
• Polarizability: 36.91322 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.03
• LOG S: -1.36
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4