(3aR,6aR)-2-acetyl-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 322023
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: [C@@]12(CN(C(=O)C)C[C@H]1CNC2)C(=O)NCCc1nc2c([nH]1)c(ccc2)C
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C19H25N5O2/c1-12-4-3-5-15-17(12)23-16(22-15)6-7-21-18(26)19-10-20-8-14(19)9-24(11-19)13(2)25/h3-5,14,20H,6-11H2,1-2H3,(H,21,26)(H,22,23)/t14-,19-/m1/s1
• InChIKey: FKSLSIVECIKWCF-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-acetyl-N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.195732
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.2262044
• LogD (pH = 7.4): -3.3006403
• Log P: -0.58731246
• Molar Refractivity: 97.9438 cm^3
• Polarizability: 39.14792 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.9
• LOG S: -3.42
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4