(4aR,8aR)-4a-hydroxy-7-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase ID: 705600
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1ccc(C#CCO)cc1)O
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C21H29N3O3/c1-22(2)20(26)24-12-10-21(27)9-11-23(15-19(21)16-24)14-18-7-5-17(6-8-18)4-3-13-25/h5-8,19,25,27H,9-16H2,1-2H3/t19-,21-/m1/s1
• InChIKey: NYAYBWTZFCNNPA-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4a-hydroxy-7-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC Traditional name: (4aR,8aR)-4a-hydroxy-7-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• Synonyms: (4aR*,8aR*)-4a-hydroxy-7-[4-(3-hydroxyprop-1-yn-1-yl)benzyl]-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.931467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6790788
• LogD (pH = 7.4): -0.9131123
• Log P: 0.10457148
• Molar Refractivity: 104.0112 cm^3
• Polarizability: 40.495968 Å^3
• Polar Surface Area: 67.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -2.98
• Polar Surface Area: 67.25 Å^2
• Rotatable Bonds: 4