3-{[(3aR,6aR)-2-acetyl-octahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 719121
• Molecular Formular: C15H21N5O3S
• Molecular Mass: 351.42394
• Monoisotopic Mass: 351.13651056
• SMILES: [C@@]12(CN(C(=O)C)C[C@H]1CNC2)C(=O)NCCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)[C@]12CNC[C@@H]2CN(C1)C(=O)C
• InChI: InChI=1S/C15H21N5O3S/c1-10(21)20-7-11-6-16-8-15(11,9-20)13(23)17-3-2-12(22)19-14-18-4-5-24-14/h4-5,11,16H,2-3,6-9H2,1H3,(H,17,23)(H,18,19,22)/t11-,15-/m1/s1
• InChIKey: JVHIFFPTDKOXBE-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3aR,6aR)-2-acetyl-octahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{[(3aR,6aR)-2-acetyl-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: (3aR*,6aR*)-2-acetyl-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.935549
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.033293
• LogD (pH = 7.4): -4.623967
• Log P: -2.2952685
• Molar Refractivity: 89.0961 cm^3
• Polarizability: 34.02818 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.91
• LOG S: -2.54
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 5