(2R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carboxylic acid hydrochloride

• ChemBase ID: 204055
• Molecular Formular: C16H27ClN2O2
• Molecular Mass: 314.85078
• Monoisotopic Mass: 314.17610579
• SMILES: N12CC3[C@H]4N(CC([C@H]1CCCC2C(=O)O)C3)CCCC4.Cl
• Canonical SMILES: OC(=O)C1CCC[C@H]2N1CC1CC2CN2[C@H]1CCCC2.Cl
• InChI: InChI=1S/C16H26N2O2.ClH/c19-16(20)15-6-3-5-14-11-8-12(10-18(14)15)13-4-1-2-7-17(13)9-11;/h11-15H,1-10H2,(H,19,20);1H/t11?,12?,13-,14+,15?;/m0./s1
• InChIKey: DSHASWWLBJZQBE-VVLWIBROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,10S)-7,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadecane-6-carboxylic acid hydrochloride
• IUPAC Traditional name: (2R,10S)-7,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadecane-6-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 164259965
• PubChem CID: 52993957

CALCULATED PROPERTIES

• Acid pKa: 1.9022225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.233124
• LogD (pH = 7.4): -1.516784
• Log P: -1.039975
• Molar Refractivity: 77.6529 cm^3
• Polarizability: 30.848438 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds