(3aR,6aR)-2-cyclopropanecarbonyl-N-(2-phenoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 382687
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: [C@@]12(CN(C(=O)C3CC3)C[C@H]1CNC2)C(=O)NCCOc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCOc1ccccc1)C1CC1
• InChI: InChI=1S/C19H25N3O3/c23-17(14-6-7-14)22-11-15-10-20-12-19(15,13-22)18(24)21-8-9-25-16-4-2-1-3-5-16/h1-5,14-15,20H,6-13H2,(H,21,24)/t15-,19-/m1/s1
• InChIKey: GQVXLAIGJRBOOO-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-cyclopropanecarbonyl-N-(2-phenoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-cyclopropanecarbonyl-N-(2-phenoxyethyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-N-(2-phenoxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.425216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1019282
• LogD (pH = 7.4): -2.6967487
• Log P: 0.13146228
• Molar Refractivity: 93.3045 cm^3
• Polarizability: 36.713917 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.7
• LOG S: -4.01
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6