propan-2-yl (3aS,6aS)-5-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-octahydropyrrolo[2,3-c]pyrrole-1-carboxylate

• ChemBase ID: 683163
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C[C@H]2N(C(=O)OC(C)C)CC[C@H]2C1
• Canonical SMILES: CC(OC(=O)N1CC[C@@H]2[C@H]1CN(C2)C(=O)c1ccc(o1)Cn1cccn1)C
• InChI: InChI=1S/C19H24N4O4/c1-13(2)26-19(25)23-9-6-14-10-21(12-16(14)23)18(24)17-5-4-15(27-17)11-22-8-3-7-20-22/h3-5,7-8,13-14,16H,6,9-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: DTGGHFDAINCTCG-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (3aS,6aS)-5-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-octahydropyrrolo[2,3-c]pyrrole-1-carboxylate
• IUPAC Traditional name: isopropyl (3aS,6aS)-5-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
• Synonyms: isopropyl (3aS,6aS)-5-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9959066
• LogD (pH = 7.4): 0.99602324
• Log P: 0.9960247
• Molar Refractivity: 109.0469 cm^3
• Polarizability: 37.144306 Å^3
• Polar Surface Area: 80.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.36
• LOG S: -2.22
• Polar Surface Area: 80.81 Å^2
• Rotatable Bonds: 5