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

• ChemBase ID: 488408
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)CCCc1ccccc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H24N2O3/c1-2-10-21-14-19(18(23)24)13-20(12-16(19)17(21)22)11-6-9-15-7-4-3-5-8-15/h2-5,7-8,16H,1,6,9-14H2,(H,23,24)/t16-,19-/m0/s1
• InChIKey: XEOMENXOSAXHPA-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4728048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7576079
• LogD (pH = 7.4): -0.75481904
• Log P: -0.7545558
• Molar Refractivity: 92.4622 cm^3
• Polarizability: 35.740543 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -4.21
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7