(4aS,8aR)-1-(3-methoxypropyl)-6-(5-methyl-1,3-benzoxazol-2-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 818807
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(nc2c(o1)ccc(c2)C)N1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C20H27N3O3/c1-14-4-6-18-16(12-14)21-20(26-18)22-10-8-17-15(13-22)5-7-19(24)23(17)9-3-11-25-2/h4,6,12,15,17H,3,5,7-11,13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: HPZXDQYVAIYWCD-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-methoxypropyl)-6-(5-methyl-1,3-benzoxazol-2-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-methoxypropyl)-6-(5-methyl-1,3-benzoxazol-2-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-methoxypropyl)-6-(5-methyl-1,3-benzoxazol-2-yl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1638205
• LogD (pH = 7.4): 2.16383
• Log P: 2.1638303
• Molar Refractivity: 99.9375 cm^3
• Polarizability: 39.261982 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -4.27
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5