(3aS,6aS)-2-[(4-butylphenyl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 578946
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: [C@]12(CN(C(=O)Nc3ccc(cc3)CCCC)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)N1C[C@H]2[C@@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C18H25N3O3/c1-2-3-4-13-5-7-15(8-6-13)20-17(24)21-10-14-9-19-11-18(14,12-21)16(22)23/h5-8,14,19H,2-4,9-12H2,1H3,(H,20,24)(H,22,23)/t14-,18-/m0/s1
• InChIKey: GUPIQLWVJNKWGA-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(4-butylphenyl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(4-butylphenyl)carbamoyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-{[(4-butylphenyl)amino]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2344112
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.42772403
• LogD (pH = 7.4): -0.42587483
• Log P: -0.42586547
• Molar Refractivity: 92.6102 cm^3
• Polarizability: 35.274548 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.04
• LOG S: -2.5
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5