(3aS,6aS)-2-cyclopentanecarbonyl-5-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 568180
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1nc(n[nH]1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1[nH]nc(n1)C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C17H25N5O3/c1-11-18-14(20-19-11)8-21-6-13-7-22(10-17(13,9-21)16(24)25)15(23)12-4-2-3-5-12/h12-13H,2-10H2,1H3,(H,24,25)(H,18,19,20)/t13-,17-/m0/s1
• InChIKey: VNBSUKFJWCFUJD-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-cyclopentanecarbonyl-5-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-cyclopentanecarbonyl-5-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1089864
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3522987
• LogD (pH = 7.4): -2.7115636
• Log P: -2.3495915
• Molar Refractivity: 91.9556 cm^3
• Polarizability: 34.93841 Å^3
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.71
• LOG S: -2.34
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 4