(12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene hydrochloride

• ChemBase ID: 183900
• Molecular Formular: C18H18ClNO2
• Molecular Mass: 315.79402
• Monoisotopic Mass: 315.1026065
• SMILES: c12c3c4c(cc2CCN([C@@H]1Cc1c3cccc1)C)OCO4.Cl
• Canonical SMILES: CN1CCc2c3[C@H]1Cc1ccccc1c3c1c(c2)OCO1.Cl
• InChI: InChI=1S/C18H17NO2.ClH/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17;/h2-5,9,14H,6-8,10H2,1H3;1H/t14-;/m1./s1
• InChIKey: SFAVZRNMTSBKPO-PFEQFJNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^2,^6.0^8,^2^0.0^1^4,^1^9]icosa-1(20),2(6),7,14,16,18-hexaene hydrochloride
• IUPAC Traditional name: (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^2,^6.0^8,^2^0.0^1^4,^1^9]icosa-1(20),2(6),7,14,16,18-hexaene hydrochloride

Database IDs

• PubChem SID: 164239810
• PubChem CID: 45261561

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.316846
• LogD (pH = 7.4): 2.9609818
• Log P: 3.3246455
• Molar Refractivity: 81.7932 cm^3
• Polarizability: 32.891693 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Genuine Natural Compounds