(4aS,8aR)-6-[(2-phenyl-1,3-thiazol-4-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 357998
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: [C@@]12(C(=O)O)CN(Cc3nc(sc3)c3ccccc3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N3O2S/c23-18(24)19-8-4-9-20-16(19)7-10-22(13-19)11-15-12-25-17(21-15)14-5-2-1-3-6-14/h1-3,5-6,12,16,20H,4,7-11,13H2,(H,23,24)/t16-,19+/m1/s1
• InChIKey: SDCOCUHAMGWQJT-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[(2-phenyl-1,3-thiazol-4-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-[(2-phenyl-1,3-thiazol-4-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-[(2-phenyl-1,3-thiazol-4-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1025655
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.289005
• LogD (pH = 7.4): -0.10392773
• Log P: -0.030209659
• Molar Refractivity: 107.8908 cm^3
• Polarizability: 38.896667 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.18
• LOG S: -6.59
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4