(4aS,8aR)-6-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 644090
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: [C@@]12(C(=O)O)CN(Cc3sc(c4n[nH]cc4)cc3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C17H22N4O2S/c22-16(23)17-6-1-7-18-15(17)5-9-21(11-17)10-12-2-3-14(24-12)13-4-8-19-20-13/h2-4,8,15,18H,1,5-7,9-11H2,(H,19,20)(H,22,23)/t15-,17+/m1/s1
• InChIKey: IOKSFLQMZJLNEP-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2231362
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9581811
• LogD (pH = 7.4): -1.2057459
• Log P: -0.60954666
• Molar Refractivity: 93.2286 cm^3
• Polarizability: 37.27547 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.0
• LOG S: -5.5
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4