1-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase ID: 583699
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C(=O)(C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1)c1n(ccc1)C
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C19H27N3O4/c1-20-9-4-5-16(20)18(25)19(26)21-11-8-15-14(13-21)6-7-17(24)22(15)10-2-3-12-23/h4-5,9,14-15,23H,2-3,6-8,10-13H2,1H3/t14-,15+/m0/s1
• InChIKey: MRQKWTCWLPCOHB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• Synonyms: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.23305644
• LogD (pH = 7.4): -0.23305601
• Log P: -0.233056
• Molar Refractivity: 97.569 cm^3
• Polarizability: 37.261894 Å^3
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.972544
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: -1.02
• LOG S: -2.27
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4