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

• ChemBase ID: 351649
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: [C@@]12(C(=O)OCC)CN(Cc3sc(c4n[nH]cc4)cc3)CC[C@H]1NCCC2
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C19H26N4O2S/c1-2-25-18(24)19-8-3-9-20-17(19)7-11-23(13-19)12-14-4-5-16(26-14)15-6-10-21-22-15/h4-6,10,17,20H,2-3,7-9,11-13H2,1H3,(H,21,22)/t17-,19+/m1/s1
• InChIKey: WGRKUHJUMWQDJD-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.494574
• LogD (pH = 7.4): 0.0036601457
• Log P: 2.4423535
• Molar Refractivity: 102.7463 cm^3
• Polarizability: 41.20975 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.89
• LOG S: -3.39
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6