(3aR,6aR)-2-(cyclobutylmethyl)-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 415497
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCn1nc(cc1C)C)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O)CCn1nc(cc1C)C
• InChI: InChI=1S/C20H30N4O3/c1-14-8-15(2)24(21-14)7-6-18(25)23-11-17-10-22(9-16-4-3-5-16)12-20(17,13-23)19(26)27/h8,16-17H,3-7,9-13H2,1-2H3,(H,26,27)/t17-,20-/m1/s1
• InChIKey: PUUIFBNGOIECRU-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7705438
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.167581
• LogD (pH = 7.4): -2.161848
• Log P: -2.1617117
• Molar Refractivity: 113.3148 cm^3
• Polarizability: 39.376617 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.25
• LOG S: -3.85
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6