2-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethan-1-ol

• ChemBase ID: 183529
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)CCO)(C)C
• Canonical SMILES: OCCn1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C12H18N2O/c1-7-10-9(14(13-7)4-5-15)6-8-11(10)12(8,2)3/h8,11,15H,4-6H2,1-3H3/t8-,11-/m1/s1
• InChIKey: ZONATEUBOAGVSK-LDYMZIIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]ethanol

Database IDs

• PubChem SID: 164239439
• PubChem CID: 11859761

CALCULATED PROPERTIES

• Acid pKa: 15.401751
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8650657
• LogD (pH = 7.4): 0.8669391
• Log P: 0.8669631
• Molar Refractivity: 70.4756 cm^3
• Polarizability: 22.553467 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds