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

• ChemBase ID: 374184
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCc1cc2c(non2)cc1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C19H25N5O2/c25-18(21-8-13-5-6-16-17(7-13)23-26-22-16)19-11-20-9-14(19)10-24(12-19)15-3-1-2-4-15/h5-7,14-15,20H,1-4,8-12H2,(H,21,25)/t14-,19-/m1/s1
• InChIKey: QLOOUGWRGGDTIF-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.307357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.5424166
• LogD (pH = 7.4): -3.9050872
• Log P: 0.9099198
• Molar Refractivity: 98.1845 cm^3
• Polarizability: 38.982327 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.8
• LOG S: -3.33
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 4