(3S,4aR,6S,8aR)-6-(phosphonomethyl)-decahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 128141
• Molecular Formular: C11H20NO5P
• Molecular Mass: 277.253961
• Monoisotopic Mass: 277.10790938
• SMILES: [C@@H]12[C@@H](CC[C@H](CP(=O)(O)O)C1)CN[C@H](C(=O)O)C2
• Canonical SMILES: OC(=O)[C@H]1NC[C@H]2[C@@H](C1)C[C@H](CC2)CP(=O)(O)O
• InChI: InChI=1S/C11H20NO5P/c13-11(14)10-4-9-3-7(6-18(15,16)17)1-2-8(9)5-12-10/h7-10,12H,1-6H2,(H,13,14)(H2,15,16,17)/t7-,8-,9+,10-/m0/s1
• InChIKey: STIRHCNEGQQBOY-QEYWKRMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4aR,6S,8aR)-6-(phosphonomethyl)-decahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3S,4aR,6S,8aR)-6-(phosphonomethyl)-decahydroisoquinoline-3-carboxylic acid
• Synonyms: LY-235,959

Database IDs

• CAS Number: 137433-06-8
• PubChem SID: 162222455
• PubChem CID: 131938
• Wikipedia Title: LY-235,959

CALCULATED PROPERTIES

• Acid pKa: 1.5508307
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.918233
• LogD (pH = 7.4): -5.3658442
• Log P: -2.1615174
• Molar Refractivity: 64.5261 cm^3
• Polarizability: 25.914358 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true