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

• ChemBase ID: 533126
• Molecular Formular: C14H23N3O3
• Molecular Mass: 281.35072
• Monoisotopic Mass: 281.17394161
• SMILES: [C@]12([C@@H](CN(C(=O)NC(C)C)C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)NC(C)C)C(=O)O
• InChI: InChI=1S/C14H23N3O3/c1-4-5-16-6-11-7-17(13(20)15-10(2)3)9-14(11,8-16)12(18)19/h4,10-11H,1,5-9H2,2-3H3,(H,15,20)(H,18,19)/t11-,14-/m1/s1
• InChIKey: VOQLKWLAVCMUSF-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5778217
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6626978
• LogD (pH = 7.4): -2.667291
• Log P: -2.6600163
• Molar Refractivity: 75.8324 cm^3
• Polarizability: 29.235672 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -2.36
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4