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

• ChemBase ID: 779977
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: [C@@]12(C(=O)O)CN(Cc3cc(no3)C3CCCCC3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C19H29N3O3/c23-18(24)19-8-4-9-20-17(19)7-10-22(13-19)12-15-11-16(21-25-15)14-5-2-1-3-6-14/h11,14,17,20H,1-10,12-13H2,(H,23,24)/t17-,19+/m1/s1
• InChIKey: BQGZEKTUNDHIEK-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.766125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7904686
• LogD (pH = 7.4): -0.4073805
• Log P: -0.26976022
• Molar Refractivity: 95.2162 cm^3
• Polarizability: 37.088566 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.54
• LOG S: -5.97
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4