(4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1H-pyrrol-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 736902
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCn3cccc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCn1cccc1
• InChI: InChI=1S/C19H29N3O3/c1-25-14-4-11-22-17-7-13-21(15-16(17)5-6-19(22)24)18(23)8-12-20-9-2-3-10-20/h2-3,9-10,16-17H,4-8,11-15H2,1H3/t16-,17+/m0/s1
• InChIKey: DZSXMZGHHRJUOR-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1H-pyrrol-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(pyrrol-1-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-methoxypropyl)-6-[3-(1H-pyrrol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.17046055
• LogD (pH = 7.4): 0.17046109
• Log P: 0.17046109
• Molar Refractivity: 96.3844 cm^3
• Polarizability: 37.325016 Å^3
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.2
• LOG S: -2.76
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 7