(3aR,6aR)-2-cyclopropanecarbonyl-5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 362128
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)Cc1cnc(nc1)SCC)C(=O)O
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C18H24N4O3S/c1-2-26-17-19-5-12(6-20-17)7-21-8-14-9-22(15(23)13-3-4-13)11-18(14,10-21)16(24)25/h5-6,13-14H,2-4,7-11H2,1H3,(H,24,25)/t14-,18-/m1/s1
• InChIKey: OHDGCDCWABXDTF-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-cyclopropanecarbonyl-5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-cyclopropanecarbonyl-5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-5-{[2-(ethylthio)pyrimidin-5-yl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7273347
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9124197
• LogD (pH = 7.4): -1.9991403
• Log P: -1.9128534
• Molar Refractivity: 100.1077 cm^3
• Polarizability: 38.50273 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.78
• LOG S: -2.61
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 6