(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(5-phenylthiophen-2-yl)methyl]-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase ID: 613608
• Molecular Formular: C22H29N3O2S
• Molecular Mass: 399.54956
• Monoisotopic Mass: 399.19804818
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1sc(cc1)c1ccccc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(s1)c1ccccc1)O)N(C)C
• InChI: InChI=1S/C22H29N3O2S/c1-23(2)21(26)25-13-11-22(27)10-12-24(14-18(22)15-25)16-19-8-9-20(28-19)17-6-4-3-5-7-17/h3-9,18,27H,10-16H2,1-2H3/t18-,22-/m1/s1
• InChIKey: FFDFRLQZVRDSGD-XMSQKQJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(5-phenylthiophen-2-yl)methyl]-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC Traditional name: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(5-phenylthiophen-2-yl)methyl]-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• Synonyms: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-[(5-phenyl-2-thienyl)methyl]octahydro-2,7-naphthyridine-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1536784
• LogD (pH = 7.4): 0.50934917
• Log P: 1.95489
• Molar Refractivity: 113.3736 cm^3
• Polarizability: 45.062378 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -4.44
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3