(3aR,6aR)-2-(cyclopentylcarbamoyl)-5-(1H-imidazol-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 741866
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: [C@]12([C@@H](CN(C(=O)NC3CCCC3)C1)CN(C2)Cc1nc[nH]c1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1c[nH]cn1)C(=O)O)NC1CCCC1
• InChI: InChI=1S/C17H25N5O3/c23-15(24)17-9-21(8-14-5-18-11-19-14)6-12(17)7-22(10-17)16(25)20-13-3-1-2-4-13/h5,11-13H,1-4,6-10H2,(H,18,19)(H,20,25)(H,23,24)/t12-,17-/m1/s1
• InChIKey: WTHXAPHTGNNXLJ-SJKOYZFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2183926
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9627988
• LogD (pH = 7.4): -3.030754
• Log P: -2.9572818
• Molar Refractivity: 90.9607 cm^3
• Polarizability: 35.18822 Å^3
• Polar Surface Area: 101.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.27
• LOG S: -3.27
• Polar Surface Area: 101.56 Å^2
• Rotatable Bonds: 4