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

• ChemBase ID: 762005
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)NCc1sccc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)NCc1cccs1)C(=O)O
• InChI: InChI=1S/C16H19N3O4S/c1-2-5-18-9-16(14(21)22)10-19(8-12(16)13(18)20)15(23)17-7-11-4-3-6-24-11/h2-4,6,12H,1,5,7-10H2,(H,17,23)(H,21,22)/t12-,16+/m0/s1
• InChIKey: GIPAXBZINZVEEW-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-[(thiophen-2-ylmethyl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-[(thiophen-2-ylmethyl)carbamoyl]-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-2-allyl-1-oxo-5-{[(2-thienylmethyl)amino]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5073867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.760294
• LogD (pH = 7.4): -2.5298693
• Log P: 0.2731298
• Molar Refractivity: 87.8407 cm^3
• Polarizability: 33.577225 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -2.74
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5