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

• ChemBase ID: 627307
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)NCCc1ccccc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)NCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-2-10-21-12-19(17(24)25)13-22(11-15(19)16(21)23)18(26)20-9-8-14-6-4-3-5-7-14/h2-7,15H,1,8-13H2,(H,20,26)(H,24,25)/t15-,19+/m0/s1
• InChIKey: HXLUDFMDTADOJX-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-1-oxo-5-[(2-phenylethyl)carbamoyl]-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-1-oxo-5-[(2-phenylethyl)carbamoyl]-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-2-allyl-1-oxo-5-{[(2-phenylethyl)amino]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1243677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7416016
• LogD (pH = 7.4): -2.4345553
• Log P: 0.6489096
• Molar Refractivity: 95.7058 cm^3
• Polarizability: 36.675644 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -3.7
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6