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

• ChemBase ID: 362179
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: [C@]12([C@@H](CN(C(=O)NC3CCCC3)C1)CN(C2)Cc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1ccccc1)C(=O)O)NC1CCCC1
• InChI: InChI=1S/C20H27N3O3/c24-18(25)20-13-22(10-15-6-2-1-3-7-15)11-16(20)12-23(14-20)19(26)21-17-8-4-5-9-17/h1-3,6-7,16-17H,4-5,8-14H2,(H,21,26)(H,24,25)/t16-,20-/m1/s1
• InChIKey: VXWMPEYTPWAFJZ-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.526915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0903121
• LogD (pH = 7.4): -1.0896357
• Log P: -1.087794
• Molar Refractivity: 98.5281 cm^3
• Polarizability: 38.313797 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -4.07
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4