(3aR,6aR)-2-(3-chlorobenzoyl)-5-(cyclobutylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 714161
• Molecular Formular: C19H23ClN2O3
• Molecular Mass: 362.85052
• Monoisotopic Mass: 362.13972029
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1cc(Cl)ccc1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C19H23ClN2O3/c20-16-6-2-5-14(7-16)17(23)22-10-15-9-21(8-13-3-1-4-13)11-19(15,12-22)18(24)25/h2,5-7,13,15H,1,3-4,8-12H2,(H,24,25)/t15-,19-/m1/s1
• InChIKey: AQNXQJKLOKQLCA-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(3-chlorobenzoyl)-5-(cyclobutylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(3-chlorobenzoyl)-5-(cyclobutylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(3-chlorobenzoyl)-5-(cyclobutylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2279162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37540618
• LogD (pH = 7.4): -0.373958
• Log P: -0.373721
• Molar Refractivity: 95.9472 cm^3
• Polarizability: 37.018147 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -4.04
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4