(3aS,6aS)-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 865648
• Molecular Formular: C18H19ClN2O5
• Molecular Mass: 378.80686
• Monoisotopic Mass: 378.0982494
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1c(cc2c(c1)OCO2)Cl)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1cc2OCOc2cc1Cl)C(=O)O
• InChI: InChI=1S/C18H19ClN2O5/c1-2-3-21-9-18(17(23)24)8-20(7-12(18)16(21)22)6-11-4-14-15(5-13(11)19)26-10-25-14/h2,4-5,12H,1,3,6-10H2,(H,23,24)/t12-,18-/m0/s1
• InChIKey: JTWYOZGIODTEJU-SGTLLEGYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8539865
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2579823
• LogD (pH = 7.4): -1.3058716
• Log P: -1.2588745
• Molar Refractivity: 93.6779 cm^3
• Polarizability: 36.57725 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.68
• LOG S: -4.25
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5