(2R)-2-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene hydrochloride

• ChemBase ID: 181532
• Molecular Formular: C17H23ClN2
• Molecular Mass: 290.83092
• Monoisotopic Mass: 290.15497643
• SMILES: c12[nH]c3c(c1CCCN1[C@]2(C)CCCC1)cccc3.Cl
• Canonical SMILES: C[C@]12CCCCN1CCCc1c2[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C17H22N2.ClH/c1-17-10-4-5-11-19(17)12-6-8-14-13-7-2-3-9-15(13)18-16(14)17;/h2-3,7,9,18H,4-6,8,10-12H2,1H3;1H/t17-;/m1./s1
• InChIKey: QWXMMACHGLHWNI-UNTBIKODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-methyl-7,18-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-1(11),12,14,16-tetraene hydrochloride
• IUPAC Traditional name: (2R)-2-methyl-7,18-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-1(11),12,14,16-tetraene hydrochloride

Database IDs

• PubChem SID: 164237442
• PubChem CID: 52993191

CALCULATED PROPERTIES

• Acid pKa: 16.451298
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8139367
• LogD (pH = 7.4): 2.5785704
• Log P: 3.6085727
• Molar Refractivity: 79.9257 cm^3
• Polarizability: 32.19905 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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