N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

• ChemBase ID: 504394
• Molecular Formular: C18H22N2O4S
• Molecular Mass: 362.44328
• Monoisotopic Mass: 362.13002819
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2cc3[nH]c4c(c3cc2)CCCC4)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1ccc2c(c1)[nH]c1c2CCCC1)C
• InChI: InChI=1S/C18H22N2O4S/c1-20(16-9-25(23,24)10-17(16)21)18(22)11-6-7-13-12-4-2-3-5-14(12)19-15(13)8-11/h6-8,16-17,19,21H,2-5,9-10H2,1H3/t16-,17-/m1/s1
• InChIKey: AKQZWGOIJVVQNR-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
• Synonyms: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.692553
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6761369
• LogD (pH = 7.4): 0.6761368
• Log P: 0.67613703
• Molar Refractivity: 94.7645 cm^3
• Polarizability: 38.128845 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -3.3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 2