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

• ChemBase ID: 485979
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: [C@]12(C(=O)N(Cc3nc(c[nH]3)C)C)CN(c3ncccn3)C[C@H]1CNC2
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)[C@]12CNC[C@@H]2CN(C1)c1ncccn1)C
• InChI: InChI=1S/C17H23N7O/c1-12-6-21-14(22-12)9-23(2)15(25)17-10-18-7-13(17)8-24(11-17)16-19-4-3-5-20-16/h3-6,13,18H,7-11H2,1-2H3,(H,21,22)/t13-,17-/m1/s1
• InChIKey: YGRMPTXCFKNTTQ-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9996605
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.7016616
• LogD (pH = 7.4): -3.6545165
• Log P: -0.83866626
• Molar Refractivity: 94.5733 cm^3
• Polarizability: 35.72616 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.79
• LOG S: -2.37
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 4