2-hydroxypropane-1,2,3-tricarboxylic acid 4-[(5r,7r)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]phenol hydrate

• ChemBase ID: 183623
• Molecular Formular: C22H32N2O9
• Molecular Mass: 468.49748
• Monoisotopic Mass: 468.21078061
• SMILES: N12C(N3C[C@@](C2)(C[C@](C3)(C1)C)C)c1ccc(cc1)O.C(CC(=O)O)(CC(=O)O)(C(=O)O)O.O
• Canonical SMILES: C[C@]12CN3C[C@@](C2)(CN(C1)C3c1ccc(cc1)O)C.OC(=O)C(CC(=O)O)(CC(=O)O)O.O
• InChI: InChI=1S/C16H22N2O.C6H8O7.H2O/c1-15-7-16(2)10-17(8-15)14(18(9-15)11-16)12-3-5-13(19)6-4-12;7-3(8)1-6(13,5(11)12)2-4(9)10;/h3-6,14,19H,7-11H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2/t14?,15-,16+
• InChIKey: DFNAWZSUUZUWSX-ZKHPNTGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropane-1,2,3-tricarboxylic acid 4-[(5r,7r)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]phenol hydrate
• IUPAC Traditional name: 4-[(5r,7r)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]phenol citro hydrate

Database IDs

• PubChem SID: 164239533
• PubChem CID: 52993317

CALCULATED PROPERTIES

• Acid pKa: 9.468929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9106625
• LogD (pH = 7.4): 2.7312243
• Log P: 2.7675252
• Molar Refractivity: 76.2465 cm^3
• Polarizability: 30.221111 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Derivatives & analogs of Natural Compounds