(4aR,8aS)-1-[2-(1H-pyrazol-1-yl)benzoyl]-6-(thiophene-2-carbonyl)-decahydro-1,6-naphthyridine

• ChemBase ID: 841624
• Molecular Formular: C23H24N4O2S
• Molecular Mass: 420.52726
• Monoisotopic Mass: 420.16199703
• SMILES: C(=O)(N1[C@@H]2[C@@H](CN(C(=O)c3sccc3)CC2)CCC1)c1c(n2nccc2)cccc1
• Canonical SMILES: O=C(c1cccs1)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C23H24N4O2S/c28-22(18-7-1-2-8-20(18)27-13-5-11-24-27)26-12-3-6-17-16-25(14-10-19(17)26)23(29)21-9-4-15-30-21/h1-2,4-5,7-9,11,13,15,17,19H,3,6,10,12,14,16H2/t17-,19+/m1/s1
• InChIKey: GOJMCYIFMIUCHV-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-[2-(1H-pyrazol-1-yl)benzoyl]-6-(thiophene-2-carbonyl)-decahydro-1,6-naphthyridine
• IUPAC Traditional name: (4aR,8aS)-1-[2-(pyrazol-1-yl)benzoyl]-6-(thiophene-2-carbonyl)-octahydro-1,6-naphthyridine
• Synonyms: (4aR*,8aS*)-1-[2-(1H-pyrazol-1-yl)benzoyl]-6-(2-thienylcarbonyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.828116
• LogD (pH = 7.4): 2.8281717
• Log P: 2.8281724
• Molar Refractivity: 117.86 cm^3
• Polarizability: 44.618893 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -4.99
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3