(2S,13S,15R,20S,21S)-21-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-17-ol

• ChemBase ID: 305665
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: c1ccc2c(c1)c1c([nH]2)[C@H]2N3[C@@H](C1)C1[C@H](C2)[C@@H]([C@@H]3C)COC1O
• Canonical SMILES: OC1OC[C@H]2[C@@H]3C1[C@@H]1Cc4c([C@H](C3)N1[C@H]2C)[nH]c1c4cccc1
• InChI: InChI=1S/C19H22N2O2/c1-9-13-8-23-19(22)17-11(13)6-16-18-12(7-15(17)21(9)16)10-4-2-3-5-14(10)20-18/h2-5,9,11,13,15-17,19-20,22H,6-8H2,1H3/t9-,11+,13+,15-,16-,17?,19?/m0/s1
• InChIKey: LVOPRJWLXUCHRL-RDKYAOAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,13S,15R,20S,21S)-21-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.0^2,^1^6.0^4,^1^2.0^5,^1^0.0^1^5,^2^0]henicosa-4(12),5,7,9-tetraen-17-ol
• IUPAC Traditional name: (2S,13S,15R,20S,21S)-21-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.0^2,^1^6.0^4,^1^2.0^5,^1^0.0^1^5,^2^0]henicosa-4(12),5,7,9-tetraen-17-ol
• Synonyms: Peraksine

Database IDs

• CAS Number: 15527-80-7

CALCULATED PROPERTIES

• Acid pKa: 12.130772
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.05402401
• LogD (pH = 7.4): 1.6785753
• Log P: 2.015609
• Molar Refractivity: 87.5085 cm^3
• Polarizability: 35.63801 Å^3
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder