(3aS,6aS)-5-(8-methoxyquinolin-2-yl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 833618
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)c1nc2c(OC)cccc2cc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1ccc2c(n1)c(OC)ccc2)C(=O)O
• InChI: InChI=1S/C20H21N3O4/c1-3-9-22-11-20(19(25)26)12-23(10-14(20)18(22)24)16-8-7-13-5-4-6-15(27-2)17(13)21-16/h3-8,14H,1,9-12H2,2H3,(H,25,26)/t14-,20+/m0/s1
• InChIKey: YSOHAVDFXVMMNF-VBKZILBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-(8-methoxyquinolin-2-yl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-5-(8-methoxyquinolin-2-yl)-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-allyl-5-(8-methoxyquinolin-2-yl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6804864
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.44765097
• LogD (pH = 7.4): -1.1744714
• Log P: 1.3840375
• Molar Refractivity: 99.6901 cm^3
• Polarizability: 39.038353 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.59
• LOG S: -2.38
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5