(3aR,6aS)-N-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase ID: 432803
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: N1(C(=O)Nc2cc3c(n(c(c3)C)CCOC)cc2)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: COCCn1c(C)cc2c1ccc(c2)NC(=O)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C19H26N4O2/c1-13-7-14-8-17(3-4-18(14)23(13)5-6-25-2)21-19(24)22-11-15-9-20-10-16(15)12-22/h3-4,7-8,15-16,20H,5-6,9-12H2,1-2H3,(H,21,24)/t15-,16+
• InChIKey: SMBXQNLISCZVES-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-N-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC Traditional name: (3aR,6aS)-N-[1-(2-methoxyethyl)-2-methylindol-5-yl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
• Synonyms: (3aR*,6aS*)-N-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2508323
• LogD (pH = 7.4): -2.1391213
• Log P: 0.9895617
• Molar Refractivity: 99.8823 cm^3
• Polarizability: 38.719604 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.11
• LOG S: -2.65
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 4