2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-3,5,7-trimethyl-1H-indole

• ChemBase ID: 701474
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CC2)CNC3)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H23N3O/c1-10-6-11(2)16-14(7-10)12(3)17(20-16)18(22)21-5-4-13-8-19-9-15(13)21/h6-7,13,15,19-20H,4-5,8-9H2,1-3H3/t13-,15+/m0/s1
• InChIKey: SSPBHVZBVCDSBU-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-3,5,7-trimethyl-1H-indole
• IUPAC Traditional name: 2-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-3,5,7-trimethyl-1H-indole
• Synonyms: 2-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]-3,5,7-trimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.049534
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8141644
• LogD (pH = 7.4): -0.4284177
• Log P: 2.4198546
• Molar Refractivity: 88.9932 cm^3
• Polarizability: 34.79949 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.94
• LOG S: -2.17
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1