(3aS,6aS)-2-(1H-1,2,3-benzotriazole-5-carbonyl)-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 834936
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc3nn[nH]c3cc1)CN(C2)CCC)C(=O)O
• Canonical SMILES: CCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc2c(c1)nn[nH]2)C(=O)O
• InChI: InChI=1S/C17H21N5O3/c1-2-5-21-7-12-8-22(10-17(12,9-21)16(24)25)15(23)11-3-4-13-14(6-11)19-20-18-13/h3-4,6,12H,2,5,7-10H2,1H3,(H,24,25)(H,18,19,20)/t12-,17-/m0/s1
• InChIKey: SYJZGZJVEFVUGB-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(1H-1,2,3-benzotriazole-5-carbonyl)-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(1H-1,2,3-benzotriazole-5-carbonyl)-5-propyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-5-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.061741
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9973913
• LogD (pH = 7.4): -2.058174
• Log P: -1.9983329
• Molar Refractivity: 91.8721 cm^3
• Polarizability: 35.624798 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: 0.94
• LOG S: -2.51
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 4