(2R)-2-methyl-3-propyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene hydrochloride

• ChemBase ID: 185112
• Molecular Formular: C20H29ClN2
• Molecular Mass: 332.91066
• Monoisotopic Mass: 332.20192662
• SMILES: c12[nH]c3c(c2CCCN2[C@@]1(C(CCC2)CCC)C)cccc3.Cl
• Canonical SMILES: CCCC1CCCN2[C@@]1(C)c1[nH]c3c(c1CCC2)cccc3.Cl
• InChI: InChI=1S/C20H28N2.ClH/c1-3-8-15-9-6-13-22-14-7-11-17-16-10-4-5-12-18(16)21-19(17)20(15,22)2;/h4-5,10,12,15,21H,3,6-9,11,13-14H2,1-2H3;1H/t15?,20-;/m1./s1
• InChIKey: WZFPYWVFXHYCNI-SCCOOGRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-methyl-3-propyl-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-3-propyl-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: 164241022
• PubChem CID: 52993416

CALCULATED PROPERTIES

• Acid pKa: 16.44524
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7508312
• LogD (pH = 7.4): 3.411852
• Log P: 4.862683
• Molar Refractivity: 93.5993 cm^3
• Polarizability: 37.74002 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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