(4aS,8aR)-6-(2-methyl-1-benzofuran-7-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 399080
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)c2oc(cc2ccc1)C
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C21H26N2O3/c1-3-10-23-18-9-11-22(13-16(18)7-8-19(23)24)21(25)17-6-4-5-15-12-14(2)26-20(15)17/h4-6,12,16,18H,3,7-11,13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: NDBKGUZRMFIQBO-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(2-methyl-1-benzofuran-7-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(2-methyl-1-benzofuran-7-carbonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(2-methyl-1-benzofuran-7-yl)carbonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.034518
• LogD (pH = 7.4): 2.0345187
• Log P: 2.0345187
• Molar Refractivity: 100.5556 cm^3
• Polarizability: 39.311924 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.51
• LOG S: -3.93
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3