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

• ChemBase ID: 783336
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H27N5O/c26-19(22-10-18-23-16-7-3-4-8-17(16)24-18)20-12-21-9-14(20)11-25(13-20)15-5-1-2-6-15/h3-4,7-8,14-15,21H,1-2,5-6,9-13H2,(H,22,26)(H,23,24)/t14-,20-/m1/s1
• InChIKey: DTFLBSNDCBOZNQ-JLTOFOAXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.267566
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.624416
• LogD (pH = 7.4): -3.8984165
• Log P: 0.25254828
• Molar Refractivity: 100.3452 cm^3
• Polarizability: 40.668545 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.68
• LOG S: -4.07
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4