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

• ChemBase ID: 576925
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: [C@@]12(C(=O)O)CN(Cc3ncc(cc3)CC)CC[C@H]1NCCC2
• Canonical SMILES: CCc1ccc(nc1)CN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C17H25N3O2/c1-2-13-4-5-14(19-10-13)11-20-9-6-15-17(12-20,16(21)22)7-3-8-18-15/h4-5,10,15,18H,2-3,6-9,11-12H2,1H3,(H,21,22)/t15-,17+/m1/s1
• InChIKey: PAZNLRHXIHJGSU-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7993357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2411692
• LogD (pH = 7.4): -1.0493692
• Log P: -0.9736062
• Molar Refractivity: 85.0661 cm^3
• Polarizability: 33.553677 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: 1.66
• LOG S: -3.6
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4