(3aR,6aR)-2-cyclopentyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 699251
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCn1c(ncc1)C
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)NCCn1ccnc1C
• InChI: InChI=1S/C18H29N5O/c1-14-20-6-8-22(14)9-7-21-17(24)18-12-19-10-15(18)11-23(13-18)16-4-2-3-5-16/h6,8,15-16,19H,2-5,7,9-13H2,1H3,(H,21,24)/t15-,18-/m1/s1
• InChIKey: JHEWMEBHFXGTMM-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-cyclopentyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-cyclopentyl-N-[2-(2-methylimidazol-1-yl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-cyclopentyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.693355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.5990133
• LogD (pH = 7.4): -5.1923184
• Log P: -0.13458438
• Molar Refractivity: 93.8763 cm^3
• Polarizability: 36.76389 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -3.31
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5