(1S,2R,10S,11R)-21,24-dimethyl-3,12,21,24-tetraazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13(18),14,16-hexaene

• ChemBase ID: 138854
• Molecular Formular: C22H26N4
• Molecular Mass: 346.46864
• Monoisotopic Mass: 346.21574685
• SMILES: CN1CC[C@]23c4ccccc4N[C@@H]1[C@@]12CCN([C@H]3Nc2c1cccc2)C
• Canonical SMILES: CN1CC[C@]23[C@]4([C@H]1Nc1c3cccc1)CCN([C@H]2Nc1c4cccc1)C
• InChI: InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1
• InChIKey: XSYCDVWYEVUDKQ-GXRSIYKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11R)-21,24-dimethyl-3,12,21,24-tetraazahexacyclo[9.7.3.3^2,^1^0.0^1,^1^0.0^4,^9.0^1^3,^1^8]tetracosa-4,6,8,13(18),14,16-hexaene
• IUPAC Traditional name: (1S,2R,10S,11R)-21,24-dimethyl-3,12,21,24-tetraazahexacyclo[9.7.3.3^2,^1^0.0^1,^1^0.0^4,^9.0^1^3,^1^8]tetracosa-4,6,8,13(18),14,16-hexaene
• Synonyms: Calycanthine; 腊梅碱

Database IDs

• CAS Number: 595-05-1
• MDL Number: MFCD00010526
• PubChem SID: 162233105
• PubChem CID: 5392245

CALCULATED PROPERTIES

• Acid pKa: 15.861891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34985623
• LogD (pH = 7.4): 2.3967865
• Log P: 2.8468885
• Molar Refractivity: 107.9082 cm^3
• Polarizability: 40.621918 Å^3
• Polar Surface Area: 30.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C22H26N4