5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-sulfonyl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 380778
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H](CC1)CNC2)c1cc2n(c(=O)n(c2cc1)C)C
• Canonical SMILES: Cn1c(=O)n(c2c1cc(cc2)S(=O)(=O)N1CC[C@@H]2[C@H]1CNC2)C
• InChI: InChI=1S/C15H20N4O3S/c1-17-12-4-3-11(7-13(12)18(2)15(17)20)23(21,22)19-6-5-10-8-16-9-14(10)19/h3-4,7,10,14,16H,5-6,8-9H2,1-2H3/t10-,14+/m0/s1
• InChIKey: ASPNITOEUDRQQM-IINYFYTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-sulfonyl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-sulfonyl]-1,3-dimethyl-1,3-benzodiazol-2-one
• Synonyms: 5-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylsulfonyl]-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3365512
• LogD (pH = 7.4): -2.5784624
• Log P: -0.12161982
• Molar Refractivity: 86.1537 cm^3
• Polarizability: 33.887726 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.82
• LOG S: -2.35
• Polar Surface Area: 76.34 Å^2
• Rotatable Bonds: 1