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

• ChemBase ID: 778848
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: [C@]12(C(=O)N(Cc3nc(c[nH]3)C)C)[C@@H](CNC2)CNC1
• Canonical SMILES: CN(C(=O)[C@]12CNC[C@@H]2CNC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C13H21N5O/c1-9-3-16-11(17-9)6-18(2)12(19)13-7-14-4-10(13)5-15-8-13/h3,10,14-15H,4-8H2,1-2H3,(H,16,17)/t10-,13-
• InChIKey: XVZQEYRLZGDKMS-MJHDQNEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999934
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -8.560768
• LogD (pH = 7.4): -6.1136384
• Log P: -1.8681101
• Molar Refractivity: 72.1698 cm^3
• Polarizability: 28.292675 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.19
• LOG S: -2.59
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 3