(3aR,6aR)-2-[1-(4-chlorophenyl)cyclopropanecarbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 608514
• Molecular Formular: C17H19ClN2O3
• Molecular Mass: 334.79736
• Monoisotopic Mass: 334.10842016
• SMILES: [C@@]12(CN(C(=O)C3(CC3)c3ccc(cc3)Cl)C[C@H]1CNC2)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C17H19ClN2O3/c18-13-3-1-11(2-4-13)16(5-6-16)14(21)20-8-12-7-19-9-17(12,10-20)15(22)23/h1-4,12,19H,5-10H2,(H,22,23)/t12-,17-/m1/s1
• InChIKey: NZPZHFKZCHOHGM-SJKOYZFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[1-(4-chlorophenyl)cyclopropanecarbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[1-(4-chlorophenyl)cyclopropanecarbonyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2047381
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1087632
• LogD (pH = 7.4): -1.1070406
• Log P: -1.107029
• Molar Refractivity: 85.4342 cm^3
• Polarizability: 33.557777 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -3.17
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3