(4aS,8aR)-1-(4-hydroxybutyl)-6-(2-methyl-1,3-benzoxazole-6-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 602242
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C)C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C21H27N3O4/c1-14-22-17-6-4-15(12-19(17)28-14)21(27)23-10-8-18-16(13-23)5-7-20(26)24(18)9-2-3-11-25/h4,6,12,16,18,25H,2-3,5,7-11,13H2,1H3/t16-,18+/m0/s1
• InChIKey: KPOCEUMFDLDVCZ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15340187
• LogD (pH = 7.4): 0.15340818
• Log P: 0.15340826
• Molar Refractivity: 104.2003 cm^3
• Polarizability: 40.90698 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.03
• LOG S: -3.35
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5