(3aR,6aR)-N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 828644
• Molecular Formular: C16H21N3O5S
• Molecular Mass: 367.42004
• Monoisotopic Mass: 367.12019179
• SMILES: [C@@]12(CN(S(=O)(=O)C)C[C@H]1CNC2)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)S(=O)(=O)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H21N3O5S/c1-25(21,22)19-7-12-6-17-8-16(12,9-19)15(20)18-5-11-2-3-13-14(4-11)24-10-23-13/h2-4,12,17H,5-10H2,1H3,(H,18,20)/t12-,16-/m1/s1
• InChIKey: VUGKODPMKZUCMM-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methanesulfonyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-N-(1,3-benzodioxol-5-ylmethyl)-2-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686038
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.6829724
• LogD (pH = 7.4): -4.2761064
• Log P: -1.4496381
• Molar Refractivity: 89.3336 cm^3
• Polarizability: 36.054646 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.67
• LOG S: -3.3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 3