(4aS,8aR)-N-benzyl-1-(4-hydroxybutyl)-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase ID: 739406
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1([C@H]2[C@H](CN(C(=O)NCc3ccccc3)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c24-13-5-4-11-23-18-10-12-22(15-17(18)8-9-19(23)25)20(26)21-14-16-6-2-1-3-7-16/h1-3,6-7,17-18,24H,4-5,8-15H2,(H,21,26)/t17-,18+/m0/s1
• InChIKey: BHKFHOAOCCIMDP-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-N-benzyl-1-(4-hydroxybutyl)-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide
• IUPAC Traditional name: (4aS,8aR)-N-benzyl-1-(4-hydroxybutyl)-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carboxamide
• Synonyms: (4aS*,8aR*)-N-benzyl-1-(4-hydroxybutyl)-2-oxooctahydro-1,6-naphthyridine-6(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.153146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4441526
• LogD (pH = 7.4): 0.44415313
• Log P: 0.44415316
• Molar Refractivity: 100.61 cm^3
• Polarizability: 38.8314 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.24
• LOG S: -2.88
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6