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

• ChemBase ID: 386119
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: [C@@]12(CN(S(=O)(=O)C)C[C@H]1CNC2)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)S(=O)(=O)C)NCCCc1ccccc1
• InChI: InChI=1S/C17H25N3O3S/c1-24(22,23)20-11-15-10-18-12-17(15,13-20)16(21)19-9-5-8-14-6-3-2-4-7-14/h2-4,6-7,15,18H,5,8-13H2,1H3,(H,19,21)/t15-,17-/m1/s1
• InChIKey: AOXUROZNLKGRHP-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.429085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.572976
• LogD (pH = 7.4): -3.166117
• Log P: -0.33964175
• Molar Refractivity: 92.9227 cm^3
• Polarizability: 37.18863 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.9
• LOG S: -4.24
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5