(4aS,8aR)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 354313
• Molecular Formular: C16H25N3O2S
• Molecular Mass: 323.4536
• Monoisotopic Mass: 323.16674806
• SMILES: [C@@]12(C(=O)O)CN(Cc3sc(nc3CC)C)CC[C@H]1NCCC2
• Canonical SMILES: CCc1nc(sc1CN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O)C
• InChI: InChI=1S/C16H25N3O2S/c1-3-12-13(22-11(2)18-12)9-19-8-5-14-16(10-19,15(20)21)6-4-7-17-14/h14,17H,3-10H2,1-2H3,(H,20,21)/t14-,16+/m1/s1
• InChIKey: FXRGWSUYUFJHNH-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3138876
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3886337
• LogD (pH = 7.4): -1.6472279
• Log P: -1.1002244
• Molar Refractivity: 86.7546 cm^3
• Polarizability: 34.00695 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: 2.04
• LOG S: -5.37
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4