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

• ChemBase ID: 184413
• Molecular Formular: C21H30N2O9
• Molecular Mass: 454.4709
• Monoisotopic Mass: 454.19513055
• SMILES: N12C(N3C[C@](C1)(C[C@](C2)(C3)C)C)c1ccc(cc1)O.C(C(=O)O)(C(=O)O)C(C(=O)O)O.O
• Canonical SMILES: OC(=O)C(C(C(=O)O)O)C(=O)O.Oc1ccc(cc1)C1N2C[C@]3(CN1C[C@@](C2)(C3)C)C.O
• InChI: InChI=1S/C16H22N2O.C5H6O7.H2O/c1-15-7-16(2)10-17(8-15)14(18(9-15)11-16)12-3-5-13(19)6-4-12;6-2(5(11)12)1(3(7)8)4(9)10;/h3-6,14,19H,7-11H2,1-2H3;1-2,6H,(H,7,8)(H,9,10)(H,11,12);1H2/t14?,15-,16+
• InChIKey: QNEKBJDEHKKXNR-ZKHPNTGDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240323
• PubChem CID: 52993366

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: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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