(4aR,8aR)-7-[3-(benzyloxy)propyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase ID: 825912
• 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)CCCOCc1ccccc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)CCCOCc1ccccc1)O)N(C)C
• InChI: InChI=1S/C21H33N3O3/c1-22(2)20(25)24-13-10-21(26)9-12-23(15-19(21)16-24)11-6-14-27-17-18-7-4-3-5-8-18/h3-5,7-8,19,26H,6,9-17H2,1-2H3/t19-,21-/m1/s1
• InChIKey: HBGGMSHCGOYYDS-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-7-[3-(benzyloxy)propyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC Traditional name: (4aR,8aR)-7-[3-(benzyloxy)propyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• Synonyms: (4aR*,8aR*)-7-[3-(benzyloxy)propyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7763903
• LogD (pH = 7.4): -1.1708635
• Log P: 0.41106147
• Molar Refractivity: 107.4723 cm^3
• Polarizability: 41.673164 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: 1.98
• LOG S: -3.63
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 6