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

• ChemBase ID: 670711
• Molecular Formular: C19H28N4OS
• Molecular Mass: 360.51682
• Monoisotopic Mass: 360.19838254
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCSc1ncccc1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)NCCSc1ccccn1
• InChI: InChI=1S/C19H28N4OS/c24-18(22-9-10-25-17-7-3-4-8-21-17)19-13-20-11-15(19)12-23(14-19)16-5-1-2-6-16/h3-4,7-8,15-16,20H,1-2,5-6,9-14H2,(H,22,24)/t15-,19-/m1/s1
• InChIKey: PKBHZANQQJQPKR-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4751625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.07384
• LogD (pH = 7.4): -3.4339445
• Log P: 1.3824617
• Molar Refractivity: 102.7028 cm^3
• Polarizability: 40.347263 Å^3
• Polar Surface Area: 57.26 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: 2.03
• LOG S: -3.56
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6