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

• ChemBase ID: 477498
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: [C@@]12(CN(C(=O)C3CC3)C[C@H]1CNC2)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCCc1ccccc1)C1CC1
• InChI: InChI=1S/C20H27N3O2/c24-18(16-8-9-16)23-12-17-11-21-13-20(17,14-23)19(25)22-10-4-7-15-5-2-1-3-6-15/h1-3,5-6,16-17,21H,4,7-14H2,(H,22,25)/t17-,20-/m1/s1
• InChIKey: MHKWDXFRQXXYCX-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.770673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2882748
• LogD (pH = 7.4): -1.8830959
• Log P: 0.9451156
• Molar Refractivity: 96.7209 cm^3
• Polarizability: 37.866318 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.94
• LOG S: -4.2
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6