(3aS,6aS)-2-(2-methylpropyl)-5-[2-(methylsulfanyl)pyridine-3-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 499216
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(nccc3)SC)C1)CN(C2)CC(C)C)C(=O)O
• Canonical SMILES: CSc1ncccc1C(=O)N1C[C@H]2[C@@](C1)(CN(C2)CC(C)C)C(=O)O
• InChI: InChI=1S/C18H25N3O3S/c1-12(2)7-20-8-13-9-21(11-18(13,10-20)17(23)24)16(22)14-5-4-6-19-15(14)25-3/h4-6,12-13H,7-11H2,1-3H3,(H,23,24)/t13-,18-/m0/s1
• InChIKey: WAKLJAZMOGTFIJ-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(2-methylpropyl)-5-[2-(methylsulfanyl)pyridine-3-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(2-methylpropyl)-5-[2-(methylsulfanyl)pyridine-3-carbonyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-isobutyl-5-{[2-(methylthio)pyridin-3-yl]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1529105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.95508593
• LogD (pH = 7.4): -0.9539882
• Log P: -0.9536694
• Molar Refractivity: 99.2591 cm^3
• Polarizability: 38.031834 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -3.34
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 5