(4aR,8aS)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 658275
• Molecular Formular: C23H33N3O4
• Molecular Mass: 415.52582
• Monoisotopic Mass: 415.24710655
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)O)OC)CCC1=O)CCCN1C(=O)CCC1
• Canonical SMILES: COc1cc(ccc1O)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CCCN1CCCC1=O
• InChI: InChI=1S/C23H33N3O4/c1-30-21-14-17(5-7-20(21)27)15-24-13-9-19-18(16-24)6-8-23(29)26(19)12-3-11-25-10-2-4-22(25)28/h5,7,14,18-19,27H,2-4,6,8-13,15-16H2,1H3/t18-,19+/m1/s1
• InChIKey: UWOLWTRKOXQBQK-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-6-(4-hydroxy-3-methoxybenzyl)-1-[3-(2-oxo-1-pyrrolidinyl)propyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.94336
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2925184
• LogD (pH = 7.4): -0.5304331
• Log P: 0.36497918
• Molar Refractivity: 115.4582 cm^3
• Polarizability: 44.684113 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.82
• LOG S: -1.23
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 6