(2S,6S,8S,11S)-11-methyl-1,10-diazatricyclo[6.4.0.02,6]dodecane-9,12-dione

• ChemBase ID: 166851
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: [C@@H]12N(C(=O)[C@@H](NC1=O)C)[C@@H]1[C@H](C2)CCC1
• Canonical SMILES: O=C1N[C@@H](C)C(=O)N2[C@H]1C[C@H]1[C@@H]2CCC1
• InChI: InChI=1S/C11H16N2O2/c1-6-11(15)13-8-4-2-3-7(8)5-9(13)10(14)12-6/h6-9H,2-5H2,1H3,(H,12,14)/t6-,7-,8-,9-/m0/s1
• InChIKey: ZSCHMQYGVSGBPC-JBDRJPRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,6S,8S,11S)-11-methyl-1,10-diazatricyclo[6.4.0.0^2,^6]dodecane-9,12-dione
• IUPAC Traditional name: (2S,6S,8S,11S)-11-methyl-1,10-diazatricyclo[6.4.0.0^2,^6]dodecane-9,12-dione
• Synonyms: [3S-(3α,5aβ,8aβ,9aβ]-Hexahydro-3-methyl-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazine-1,4(3H,5aH)-dione; (2S,6S,8S,11S)-1,10-Diazatricyclo[6.4.01,8.02.6]dodecan-9,12-dione

Database IDs

• CAS Number: 129048-16-4
• PubChem SID: 162260984
• PubChem CID: 14698613

CALCULATED PROPERTIES

• Acid pKa: 11.36368
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0399714
• LogD (pH = 7.4): 0.039930094
• Log P: 0.039971925
• Molar Refractivity: 53.8961 cm^3
• Polarizability: 21.25937 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide
• Apperance: White Powder