[(3aS,6aS)-2-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 646907
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)CCC3)CO)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1C[C@@H]2[C@@](C1)(CO)CCC2)C
• InChI: InChI=1S/C16H25N3O2/c1-3-7-19-9-14(12(2)17-19)15(21)18-8-13-5-4-6-16(13,10-18)11-20/h9,13,20H,3-8,10-11H2,1-2H3/t13-,16+/m1/s1
• InChIKey: IBCMSDKNIYWAGJ-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-(3-methyl-1-propylpyrazole-4-carbonyl)-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92348045
• LogD (pH = 7.4): 0.9236127
• Log P: 0.9236144
• Molar Refractivity: 93.1531 cm^3
• Polarizability: 31.091925 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.52
• LOG S: -1.77
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4