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

• ChemBase ID: 329964
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1cc2c(cc1)cccc2)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C21H22N2O3/c1-2-9-23-14-21(20(25)26)13-22(12-18(21)19(23)24)11-15-7-8-16-5-3-4-6-17(16)10-15/h2-8,10,18H,1,9,11-14H2,(H,25,26)/t18-,21-/m0/s1
• InChIKey: YZLVJMGDXVBXTD-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.46204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5010645
• LogD (pH = 7.4): -0.49906754
• Log P: -0.4983697
• Molar Refractivity: 99.5564 cm^3
• Polarizability: 39.63568 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -4.6
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5