N-[(1R,3R)-3-aminocyclopentyl]-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide

• ChemBase ID: 690008
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: S(=O)(=O)(N1Cc2c(CC1)cccc2)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NS(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C14H21N3O2S/c15-13-5-6-14(9-13)16-20(18,19)17-8-7-11-3-1-2-4-12(11)10-17/h1-4,13-14,16H,5-10,15H2/t13-,14-/m1/s1
• InChIKey: BDVJZXJNARVDEI-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-3,4-dihydroisoquinoline-2(1H)-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.210428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7892697
• LogD (pH = 7.4): -2.295189
• Log P: -0.062920555
• Molar Refractivity: 79.1505 cm^3
• Polarizability: 31.961819 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.29
• LOG S: -1.9
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1