(3aR,6aR)-2-[2-(4-chlorophenyl)acetyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 457744
• Molecular Formular: C18H21ClN2O3
• Molecular Mass: 348.82394
• Monoisotopic Mass: 348.12407022
• SMILES: [C@]12([C@@H](CN(C1)C(=O)Cc1ccc(Cl)cc1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)Cc1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C18H21ClN2O3/c1-2-7-20-9-14-10-21(12-18(14,11-20)17(23)24)16(22)8-13-3-5-15(19)6-4-13/h2-6,14H,1,7-12H2,(H,23,24)/t14-,18-/m1/s1
• InChIKey: ZLMZGSFYHZVJJE-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[2-(4-chlorophenyl)acetyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[2-(4-chlorophenyl)acetyl]-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-allyl-5-[(4-chlorophenyl)acetyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.298294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88776255
• LogD (pH = 7.4): -0.89372206
• Log P: -0.88644755
• Molar Refractivity: 92.6183 cm^3
• Polarizability: 35.86273 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: 2.66
• LOG S: -4.01
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5