(3ar,6ar)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 525501
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: [C@@]12(C(=O)NCc3cc(N4CCCC4)ccc3)[C@H](CNC2)CNC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C18H26N4O/c23-17(18-12-19-10-15(18)11-20-13-18)21-9-14-4-3-5-16(8-14)22-6-1-2-7-22/h3-5,8,15,19-20H,1-2,6-7,9-13H2,(H,21,23)/t15-,18-
• InChIKey: VYTDEGCEGXUVPV-RZDIXWSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N-(3-pyrrolidin-1-ylbenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.727145
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.821833
• LogD (pH = 7.4): -3.892088
• Log P: 0.3359886
• Molar Refractivity: 92.3694 cm^3
• Polarizability: 35.63924 Å^3
• Polar Surface Area: 56.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.31
• LOG S: -3.47
• Polar Surface Area: 56.4 Å^2
• Rotatable Bonds: 4