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

• ChemBase ID: 760604
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)CCC3)CO)c(n[nH]c1)c1ccccc1
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H21N3O2/c22-12-18-8-4-7-14(18)10-21(11-18)17(23)15-9-19-20-16(15)13-5-2-1-3-6-13/h1-3,5-6,9,14,22H,4,7-8,10-12H2,(H,19,20)/t14-,18+/m1/s1
• InChIKey: RQBFGSPLJWXSGS-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.807495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8222846
• LogD (pH = 7.4): 1.8221445
• Log P: 1.8223135
• Molar Refractivity: 88.8372 cm^3
• Polarizability: 34.817883 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.75
• LOG S: -2.11
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3