(3aR,6aR)-2-acetyl-N-(adamantan-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 708398
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: [C@]12(C(=O)NC34CC5CC(C3)CC(C4)C5)CN(C(=O)C)C[C@H]1CNC2
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H29N3O2/c1-12(23)22-9-16-8-20-10-19(16,11-22)17(24)21-18-5-13-2-14(6-18)4-15(3-13)7-18/h13-16,20H,2-11H2,1H3,(H,21,24)/t13?,14?,15?,16-,18?,19-/m1/s1
• InChIKey: QZCPOFXICJXLOF-OSAXDYGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-N-(adamantan-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-N-(adamantan-1-yl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-acetyl-N-1-adamantylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.52105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4343674
• LogD (pH = 7.4): -3.0291798
• Log P: -0.20097715
• Molar Refractivity: 90.9699 cm^3
• Polarizability: 36.031807 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.77
• LOG S: -3.98
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2