N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]pyridine-3-sulfonamide

• ChemBase ID: 565406
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](NC2Cc3c(C2)cccc3)CC1)c1cnccc1
• Canonical SMILES: O=S(=O)(c1cccnc1)N[C@H]1CC[C@H]1NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O2S/c22-24(23,16-6-3-9-19-12-16)21-18-8-7-17(18)20-15-10-13-4-1-2-5-14(13)11-15/h1-6,9,12,15,17-18,20-21H,7-8,10-11H2/t17-,18+/m1/s1
• InChIKey: KFWWOSTYDKCCLH-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]pyridine-3-sulfonamide
• IUPAC Traditional name: N-[(1S,2R)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]pyridine-3-sulfonamide
• Synonyms: N-[(1S*,2R*)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-3-pyridinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.521579
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1140428
• LogD (pH = 7.4): 0.4382833
• Log P: 1.5439723
• Molar Refractivity: 92.9089 cm^3
• Polarizability: 37.101982 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -2.24
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4