(3aS,9aS)-decahydro-1H-pyrrolo[3,4-b]indolizine

• ChemBase ID: 255877
• Molecular Formular: C10H18N2
• Molecular Mass: 166.26332
• Monoisotopic Mass: 166.14699859
• SMILES: N12[C@H]3[C@@H](CC1CCCC2)CNC3
• Canonical SMILES: C1CCC2N(C1)[C@@H]1CNC[C@@H]1C2
• InChI: InChI=1S/C10H18N2/c1-2-4-12-9(3-1)5-8-6-11-7-10(8)12/h8-11H,1-7H2/t8-,9?,10+/m0/s1
• InChIKey: YYTQFUQKFQENQE-DJBFQZMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,9aS)-decahydro-1H-pyrrolo[3,4-b]indolizine
• IUPAC Traditional name: (3aS,9aS)-decahydro-1H-pyrrolo[3,4-b]indolizine
• Synonyms: (3aS,9aS)-decahydro-1H-pyrrolo[3,4-b]indolizine

Database IDs

• MDL Number: MFCD12912736
• PubChem SID: 164311787
• PubChem CID: 45791380

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.2473726
• LogD (pH = 7.4): -3.3303947
• Log P: 0.6898918
• Molar Refractivity: 49.7761 cm^3
• Polarizability: 20.026846 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.054

Product Information

• Purity: 95%