(1S,9S)-11-[2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 219779
• Molecular Formular: C26H24ClN3O2
• Molecular Mass: 445.94066
• Monoisotopic Mass: 445.1557047
• SMILES: n12c([C@@H]3CN(C(=O)C(c4cc5[nH]c6c(c5cc4)cc(cc6)Cl)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1ccc2c(c1)c1ccc(cc1[nH]2)C(C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C26H24ClN3O2/c1-15(17-5-7-20-21-11-19(27)6-8-22(21)28-23(20)10-17)26(32)29-12-16-9-18(14-29)24-3-2-4-25(31)30(24)13-16/h2-8,10-11,15-16,18,28H,9,12-14H2,1H3
• InChIKey: NLJKTOFSZHHYJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-[2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-[2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164275689
• PubChem CID: 16409671

CALCULATED PROPERTIES

• Acid pKa: 14.780952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4290988
• LogD (pH = 7.4): 3.4290993
• Log P: 3.4290993
• Molar Refractivity: 128.0096 cm^3
• Polarizability: 50.435654 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds