(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(4-phenoxybutyl)-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase ID: 558332
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)CCCCOc1ccccc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)CCCCOc1ccccc1)O)N(C)C
• InChI: InChI=1S/C21H33N3O3/c1-22(2)20(25)24-14-11-21(26)10-13-23(16-18(21)17-24)12-6-7-15-27-19-8-4-3-5-9-19/h3-5,8-9,18,26H,6-7,10-17H2,1-2H3/t18-,21-/m1/s1
• InChIKey: JURRSRSKIPJFRR-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(4-phenoxybutyl)-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC Traditional name: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(4-phenoxybutyl)-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• Synonyms: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-(4-phenoxybutyl)octahydro-2,7-naphthyridine-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.338623
• LogD (pH = 7.4): -0.7782083
• Log P: 0.89497614
• Molar Refractivity: 107.013 cm^3
• Polarizability: 41.662712 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -3.94
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 6