(3ar,6ar)-N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 750801
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: [C@@]12(C(=O)NCc3nc4c([nH]3)cc(c(c4)C)C)[C@@H](CNC1)CNC2
• Canonical SMILES: Cc1cc2[nH]c(nc2cc1C)CNC(=O)[C@]12CNC[C@@H]2CNC1
• InChI: InChI=1S/C17H23N5O/c1-10-3-13-14(4-11(10)2)22-15(21-13)7-20-16(23)17-8-18-5-12(17)6-19-9-17/h3-4,12,18-19H,5-9H2,1-2H3,(H,20,23)(H,21,22)/t12-,17-
• InChIKey: XFNMDVBGOGBCRG-QASKLWRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 35.708336 Å^3
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.988513
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -6.2349243
• LogD (pH = 7.4): -4.0262704
• Log P: -0.10625146
• Molar Refractivity: 88.7197 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 4
• Log P: 1.88
• LOG S: -3.09