(3aR,6aR)-N-(2,3-dihydro-1H-inden-2-yl)-2-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 320896
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: [C@]12(C(=O)NC3Cc4c(C3)cccc4)CN(S(=O)(=O)C)C[C@H]1CNC2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)S(=O)(=O)C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H23N3O3S/c1-24(22,23)20-9-14-8-18-10-17(14,11-20)16(21)19-15-6-12-4-2-3-5-13(12)7-15/h2-5,14-15,18H,6-11H2,1H3,(H,19,21)/t14-,17-/m1/s1
• InChIKey: JWANXSCJEHUAJX-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.164793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.917889
• LogD (pH = 7.4): -3.511025
• Log P: -0.6845549
• Molar Refractivity: 91.3015 cm^3
• Polarizability: 36.464634 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -3.8
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2