N-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]acetamide

• ChemBase ID: 185435
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: C1([C@@H]2[C@H]1Cc1c2c(nc(n1)NC(=O)C)C)(C)C
• Canonical SMILES: CC(=O)Nc1nc(C)c2c(n1)C[C@@H]1[C@H]2C1(C)C
• InChI: InChI=1S/C13H17N3O/c1-6-10-9(5-8-11(10)13(8,3)4)16-12(14-6)15-7(2)17/h8,11H,5H2,1-4H3,(H,14,15,16,17)/t8-,11-/m1/s1
• InChIKey: BESMNXKBNDKJBW-LDYMZIIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.0^2,^4]deca-1(10),6,8-trien-8-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.0^2,^4]deca-1(10),6,8-trien-8-yl]acetamide

Database IDs

• PubChem SID: 164241345
• PubChem CID: 928962

CALCULATED PROPERTIES

• Acid pKa: 12.106875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2318573
• LogD (pH = 7.4): 1.2320033
• Log P: 1.2320133
• Molar Refractivity: 66.2979 cm^3
• Polarizability: 24.631176 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds