(1S,3S,6R,7S)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid hydrochloride

• ChemBase ID: 279662
• Molecular Formular: C11H18ClNO2
• Molecular Mass: 231.71912
• Monoisotopic Mass: 231.1026065
• SMILES: [C@@]12([C@@]3([C@@]([C@H](C2)CC3)(CN1)C)C)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@]12NC[C@]3([C@]2(C)CC[C@H]3C1)C.Cl
• InChI: InChI=1S/C11H17NO2.ClH/c1-9-6-12-11(8(13)14)5-7(9)3-4-10(9,11)2;/h7,12H,3-6H2,1-2H3,(H,13,14);1H/t7?,9-,10+,11-;/m1./s1
• InChIKey: WFGHBHVLBNVBLS-HTCYNYKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S,6R,7S)-6,7-dimethyl-4-azatricyclo[4.3.0.0^3,^7]nonane-3-carboxylic acid hydrochloride
• IUPAC Traditional name: (1S,3S,6R,7S)-6,7-dimethyl-4-azatricyclo[4.3.0.0^3,^7]nonane-3-carboxylic acid hydrochloride
• Synonyms: (1S,3S,6R,7S)-6,7-dimethyl-4-azatricyclo[4.3.0.0~3,7~]nonane-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD08457562
• PubChem SID: 164335572
• PubChem CID: 20850006

CALCULATED PROPERTIES

• Acid pKa: 2.0060177
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2124913
• LogD (pH = 7.4): -1.2124451
• Log P: -1.2124059
• Molar Refractivity: 51.3842 cm^3
• Polarizability: 20.85204 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.646

Product Information

• Purity: 95%
• Salt Data: HCl