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

• ChemBase ID: 530047
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(c4nc[nH]n4)cccc3)C1)CN(C2)CCC)C(=O)O
• Canonical SMILES: CCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccccc1c1n[nH]cn1)C(=O)O
• InChI: InChI=1S/C19H23N5O3/c1-2-7-23-8-13-9-24(11-19(13,10-23)18(26)27)17(25)15-6-4-3-5-14(15)16-20-12-21-22-16/h3-6,12-13H,2,7-11H2,1H3,(H,26,27)(H,20,21,22)/t13-,19-/m0/s1
• InChIKey: HLSOTNRPHITCOV-DJJJIMSYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0836186
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5324856
• LogD (pH = 7.4): -1.547932
• Log P: -1.5320374
• Molar Refractivity: 112.1446 cm^3
• Polarizability: 38.3879 Å^3
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.32
• LOG S: -3.48
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 5