N-(4-{[(3aS,6aS)-1-(2-phenylethyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]methyl}phenyl)acetamide

• ChemBase ID: 415161
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: N1(C[C@H]2[C@H](N(CC2)CCc2ccccc2)C1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1C[C@@H]2[C@H](C1)CCN2CCc1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-18(27)24-22-9-7-20(8-10-22)15-25-16-21-12-14-26(23(21)17-25)13-11-19-5-3-2-4-6-19/h2-10,21,23H,11-17H2,1H3,(H,24,27)/t21-,23+/m0/s1
• InChIKey: ZMHNCQLHXMPLNO-JTHBVZDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(3aS,6aS)-1-(2-phenylethyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[(3aS,6aS)-1-(2-phenylethyl)-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[(3aS,6aS)-1-(2-phenylethyl)hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355092
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6561585
• LogD (pH = 7.4): 0.69943774
• Log P: 3.1381242
• Molar Refractivity: 112.1018 cm^3
• Polarizability: 42.92527 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.74
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6