(3aS,6aS)-2-cyclopropanecarbonyl-5-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 845181
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: [C@@]12([C@H](CN(C(=O)c3cn(nc3)C(C)C)C1)CN(C2)C(=O)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1cnn(c1)C(C)C)C(=O)O)C1CC1
• InChI: InChI=1S/C18H24N4O4/c1-11(2)22-6-13(5-19-22)16(24)21-8-14-7-20(15(23)12-3-4-12)9-18(14,10-21)17(25)26/h5-6,11-12,14H,3-4,7-10H2,1-2H3,(H,25,26)/t14-,18-/m0/s1
• InChIKey: BYPVEZOVDIMOHB-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-cyclopropanecarbonyl-5-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-cyclopropanecarbonyl-5-(1-isopropylpyrazole-4-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclopropylcarbonyl)-5-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6824393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0809548
• LogD (pH = 7.4): -3.576914
• Log P: -0.26396105
• Molar Refractivity: 104.3406 cm^3
• Polarizability: 35.333622 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.67
• LOG S: -2.57
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4