(3aS,6aS)-1-methyl-N-(thiophen-2-ylmethyl)-octahydropyrrolo[3,4-b]pyrrole-5-carboxamide

• ChemBase ID: 676209
• Molecular Formular: C13H19N3OS
• Molecular Mass: 265.37446
• Monoisotopic Mass: 265.12488324
• SMILES: N1(C(=O)NCc2sccc2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)NCc1cccs1
• InChI: InChI=1S/C13H19N3OS/c1-15-5-4-10-8-16(9-12(10)15)13(17)14-7-11-3-2-6-18-11/h2-3,6,10,12H,4-5,7-9H2,1H3,(H,14,17)/t10-,12+/m0/s1
• InChIKey: KTYAMXMTLSIMQA-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-methyl-N-(thiophen-2-ylmethyl)-octahydropyrrolo[3,4-b]pyrrole-5-carboxamide
• IUPAC Traditional name: (3aS,6aS)-1-methyl-N-(thiophen-2-ylmethyl)-hexahydropyrrolo[3,4-b]pyrrole-5-carboxamide
• Synonyms: (3aS,6aS)-1-methyl-N-(2-thienylmethyl)hexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.09575
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0465157
• LogD (pH = 7.4): -0.31839696
• Log P: 0.9171859
• Molar Refractivity: 72.6057 cm^3
• Polarizability: 27.978739 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.93
• LOG S: -1.93
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2