(3aR,6aR)-2-cyclopentyl-N-[2-(4-hydroxyphenyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 681314
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C20H29N3O2/c24-18-7-5-15(6-8-18)9-10-22-19(25)20-13-21-11-16(20)12-23(14-20)17-3-1-2-4-17/h5-8,16-17,21,24H,1-4,9-14H2,(H,22,25)/t16-,20-/m1/s1
• InChIKey: WOORLTZEYZOPMG-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.578984
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.902844
• LogD (pH = 7.4): -3.02144
• Log P: 0.11863713
• Molar Refractivity: 98.8436 cm^3
• Polarizability: 38.788353 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.98
• LOG S: -3.67
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 5