4-{[(3aS,6aS)-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-octahydropyrrolo[3,4-b]pyrrol-1-yl]methyl}pyridine

• ChemBase ID: 492509
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: c1(C(=O)N2C[C@H]3N(Cc4ccncc4)CC[C@H]3C2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1C[C@H]2[C@@H](C1)N(CC2)Cc1ccncc1
• InChI: InChI=1S/C16H19N5OS/c1-11-15(23-19-18-11)16(22)21-9-13-4-7-20(14(13)10-21)8-12-2-5-17-6-3-12/h2-3,5-6,13-14H,4,7-10H2,1H3/t13-,14+/m0/s1
• InChIKey: BNRYMFIAJLILTO-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3aS,6aS)-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-octahydropyrrolo[3,4-b]pyrrol-1-yl]methyl}pyridine
• IUPAC Traditional name: 4-{[(3aS,6aS)-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methyl}pyridine
• Synonyms: (3aS,6aS)-5-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1-(pyridin-4-ylmethyl)octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9798971
• LogD (pH = 7.4): 0.4351273
• Log P: 0.6032232
• Molar Refractivity: 89.3296 cm^3
• Polarizability: 33.557396 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.53
• LOG S: -1.16
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3