(7aR)-4-benzyl-1-hydroxy-7-(hydroxymethyl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium chloride

• ChemBase ID: 188185
• Molecular Formular: C15H20ClNO2
• Molecular Mass: 281.7778
• Monoisotopic Mass: 281.11825657
• SMILES: [N+]12([C@H](C(=CC1)CO)C(CC2)O)Cc1ccccc1.[Cl-]
• Canonical SMILES: OCC1=CC[N+]2([C@H]1C(O)CC2)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C15H20NO2.ClH/c17-11-13-6-8-16(9-7-14(18)15(13)16)10-12-4-2-1-3-5-12;/h1-6,14-15,17-18H,7-11H2;1H/q+1;/p-1/t14?,15-,16?;/m1./s1
• InChIKey: JTEXXQJBGBSNAJ-RPFJJZQVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (7aR)-4-benzyl-1-hydroxy-7-(hydroxymethyl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium chloride
• IUPAC Traditional name: (7aR)-4-benzyl-1-hydroxy-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-4-ium chloride

Database IDs

• PubChem SID: 164244095
• PubChem CID: 44655625

CALCULATED PROPERTIES

• Acid pKa: 13.020576
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.611546
• LogD (pH = 7.4): -3.6115265
• Log P: -3.6115463
• Molar Refractivity: 83.4497 cm^3
• Polarizability: 27.896214 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Rare Derivatives of Natural Compounds