(3aS,6aS)-3a-(hydroxymethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]-octahydrocyclopenta[c]pyrrole-2-carboxamide

• ChemBase ID: 365068
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)Nc2c(CN3CCCCC3)cccc2)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c25-16-21-10-6-8-18(21)14-24(15-21)20(26)22-19-9-3-2-7-17(19)13-23-11-4-1-5-12-23/h2-3,7,9,18,25H,1,4-6,8,10-16H2,(H,22,26)/t18-,21+/m1/s1
• InChIKey: MHZUMWBPRSNXRC-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-3a-(hydroxymethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]-octahydrocyclopenta[c]pyrrole-2-carboxamide
• IUPAC Traditional name: (3aS,6aS)-3a-(hydroxymethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]-hexahydrocyclopenta[c]pyrrole-2-carboxamide
• Synonyms: (3aS*,6aS*)-3a-(hydroxymethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]hexahydrocyclopenta[c]pyrrole-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.951578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.46729112
• LogD (pH = 7.4): 1.2969569
• Log P: 2.3303413
• Molar Refractivity: 105.5316 cm^3
• Polarizability: 40.23827 Å^3
• Polar Surface Area: 55.81 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: 1.64
• LOG S: -3.21
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4