N-[(1S,2R)-2-aminocyclobutyl]-3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide

• ChemBase ID: 540492
• Molecular Formular: C15H15N3O3S
• Molecular Mass: 317.3629
• Monoisotopic Mass: 317.08341236
• SMILES: S(=O)(=O)(c1c2c3c([nH]c(=O)c3ccc2)cc1)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CC[C@@H]1NS(=O)(=O)c1ccc2c3c1cccc3c(=O)[nH]2
• InChI: InChI=1S/C15H15N3O3S/c16-10-4-5-11(10)18-22(20,21)13-7-6-12-14-8(13)2-1-3-9(14)15(19)17-12/h1-3,6-7,10-11,18H,4-5,16H2,(H,17,19)/t10-,11+/m1/s1
• InChIKey: GVCUULWCGVKALR-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.992855
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3089254
• LogD (pH = 7.4): -1.1428568
• Log P: 0.28911766
• Molar Refractivity: 83.8695 cm^3
• Polarizability: 33.56542 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.83
• LOG S: -3.33
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 2