(4aS,8aR)-6-(2,1,3-benzoxadiazole-5-carbonyl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 367280
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: N1(C(=O)c2cc3c(non3)cc2)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)non2
• InChI: InChI=1S/C19H24N4O4/c24-10-2-1-8-23-17-7-9-22(12-14(17)4-6-18(23)25)19(26)13-3-5-15-16(11-13)21-27-20-15/h3,5,11,14,17,24H,1-2,4,6-10,12H2/t14-,17+/m0/s1
• InChIKey: VDDGOXYDZDPFKE-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(2,1,3-benzoxadiazole-5-carbonyl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(2,1,3-benzoxadiazole-5-carbonyl)-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(2,1,3-benzoxadiazol-5-ylcarbonyl)-1-(4-hydroxybutyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.033746045
• LogD (pH = 7.4): 0.033746623
• Log P: 0.03374663
• Molar Refractivity: 99.1713 cm^3
• Polarizability: 38.317013 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.11
• LOG S: -3.13
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5