(3aS,6aS)-2-(cyclopropylmethyl)-5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 623641
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)C/C(=C/c1occc1)/C)C(=O)O
• Canonical SMILES: C/C(=C\c1ccco1)/CN1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O
• InChI: InChI=1S/C19H24N2O4/c1-13(7-15-3-2-6-25-15)8-20-10-16-17(22)21(9-14-4-5-14)12-19(16,11-20)18(23)24/h2-3,6-7,14,16H,4-5,8-12H2,1H3,(H,23,24)/b13-7+/t16-,19-/m0/s1
• InChIKey: BIWSPQBCQLYMCT-UEMPHBETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(cyclopropylmethyl)-5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(cyclopropylmethyl)-5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclopropylmethyl)-5-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6327999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5252843
• LogD (pH = 7.4): -1.5300825
• Log P: -1.5222328
• Molar Refractivity: 92.877 cm^3
• Polarizability: 35.74404 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -4.26
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 6