(3ar,6ar)-N-{[1-(methoxymethyl)cyclopentyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 848645
• Molecular Formular: C15H27N3O2
• Molecular Mass: 281.39378
• Monoisotopic Mass: 281.21032712
• SMILES: [C@@]12(C(=O)NCC3(COC)CCCC3)[C@@H](CNC1)CNC2
• Canonical SMILES: COCC1(CCCC1)CNC(=O)[C@]12CNC[C@@H]2CNC1
• InChI: InChI=1S/C15H27N3O2/c1-20-11-14(4-2-3-5-14)8-18-13(19)15-9-16-6-12(15)7-17-10-15/h12,16-17H,2-11H2,1H3,(H,18,19)/t12-,15-
• InChIKey: RVMATNHCHDNMGX-NNUKFRKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N-{[1-(methoxymethyl)cyclopentyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N-{[1-(methoxymethyl)cyclopentyl]methyl}-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N-{[1-(methoxymethyl)cyclopentyl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.875937
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.556665
• LogD (pH = 7.4): -4.719032
• Log P: -0.49225503
• Molar Refractivity: 77.8552 cm^3
• Polarizability: 31.127426 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.94
• LOG S: -2.91
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5