[(3aS,6aS)-2-(3-propyl-1H-pyrazole-5-carbonyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 705935
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)CCC3)CO)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@@H]2[C@@](C1)(CO)CCC2
• InChI: InChI=1S/C15H23N3O2/c1-2-4-12-7-13(17-16-12)14(20)18-8-11-5-3-6-15(11,9-18)10-19/h7,11,19H,2-6,8-10H2,1H3,(H,16,17)/t11-,15+/m1/s1
• InChIKey: OIYLAIUTLIJBEY-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-(3-propyl-1H-pyrazole-5-carbonyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-(5-propyl-2H-pyrazole-3-carbonyl)-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-[(3-propyl-1H-pyrazol-5-yl)carbonyl]hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.768267
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.98556876
• LogD (pH = 7.4): 0.9839015
• Log P: 0.9857136
• Molar Refractivity: 77.7699 cm^3
• Polarizability: 29.336143 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.05
• LOG S: -2.58
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4