(3aS,6aS)-N-(3-benzylphenyl)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrole-2-carboxamide

• ChemBase ID: 761643
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(C(=O)Nc2cc(Cc3ccccc3)ccc2)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)Nc1cccc(c1)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c25-16-22-11-5-9-19(22)14-24(15-22)21(26)23-20-10-4-8-18(13-20)12-17-6-2-1-3-7-17/h1-4,6-8,10,13,19,25H,5,9,11-12,14-16H2,(H,23,26)/t19-,22+/m1/s1
• InChIKey: VBIOOCDTWHMBER-KNQAVFIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.380706
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6303723
• LogD (pH = 7.4): 3.630372
• Log P: 3.6303723
• Molar Refractivity: 104.5841 cm^3
• Polarizability: 39.757057 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.09
• LOG S: -4.39
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4