(1R,7aR)-6-chloro-7-(methylamino)-hexahydro-1H-pyrrolizin-1-ol dihydrochloride

• ChemBase ID: 188097
• Molecular Formular: C8H17Cl3N2O
• Molecular Mass: 263.59238
• Monoisotopic Mass: 262.04064621
• SMILES: N12[C@H](C(C(C1)Cl)NC)[C@@H](CC2)O.Cl.Cl
• Canonical SMILES: CNC1C(Cl)CN2[C@H]1[C@H](O)CC2.Cl.Cl
• InChI: InChI=1S/C8H15ClN2O.2ClH/c1-10-7-5(9)4-11-3-2-6(12)8(7)11;;/h5-8,10,12H,2-4H2,1H3;2*1H/t5?,6-,7?,8+;;/m1../s1
• InChIKey: WFCINSMGHQUXSM-UGQQICRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7aR)-6-chloro-7-(methylamino)-hexahydro-1H-pyrrolizin-1-ol dihydrochloride
• IUPAC Traditional name: (1R,7aR)-6-chloro-7-(methylamino)-hexahydro-1H-pyrrolizin-1-ol dihydrochloride

Database IDs

• PubChem SID: 164244007
• PubChem CID: 52993571

CALCULATED PROPERTIES

• Acid pKa: 14.503169
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5196896
• LogD (pH = 7.4): -1.5651946
• Log P: -0.24386798
• Molar Refractivity: 47.9563 cm^3
• Polarizability: 19.525461 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds