(12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene

• ChemBase ID: 305957
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: c12c(c3c4c(c1)CCN([C@H]4Cc1c3cccc1)C)OCO2
• Canonical SMILES: CN1CCc2c3[C@@H]1Cc1ccccc1c3c1c(c2)OCO1
• InChI: InChI=1S/C18H17NO2/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/t14-/m0/s1
• InChIKey: JCTYWRARKVGOBK-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12S)-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(19),15,17-hexaene
• IUPAC Traditional name: (12S)-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(19),15,17-hexaene
• Synonyms: Aporheine

Database IDs

• CAS Number: 2030-53-7

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

Physical Property

• Apperance: Powder