N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 194633
• Molecular Formular: C20H19N3O4S
• Molecular Mass: 397.44756
• Monoisotopic Mass: 397.1096271
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)c4cc5c(OCO5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N3O4S/c24-18-3-1-2-15-14-6-12(9-23(15)18)8-22(10-14)20(28)21-19(25)13-4-5-16-17(7-13)27-11-26-16/h1-5,7,12,14H,6,8-11H2,(H,21,25,28)/t12-,14-/m1/s1
• InChIKey: NOAQAUWJUIOHPZ-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]-2H-1,3-benzodioxole-5-carboxamide

Database IDs

• PubChem SID: 164250543
• PubChem CID: 1748275

CALCULATED PROPERTIES

• Acid pKa: 13.9390955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3524284
• LogD (pH = 7.4): 1.3524286
• Log P: 1.3524289
• Molar Refractivity: 109.1651 cm^3
• Polarizability: 40.862343 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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