2-[(2S)-2-amino-2-cyclopropylacetyl]-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 649553
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)[C@H](C3CC3)N)CC2)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)[C@H](C1CC1)N
• InChI: InChI=1S/C17H25N3O4S/c1-24-9-7-19-25(22,23)15-5-4-14-11-20(8-6-13(14)10-15)17(21)16(18)12-2-3-12/h4-5,10,12,16,19H,2-3,6-9,11,18H2,1H3/t16-/m0/s1
• InChIKey: IFLGLHWHOFVQEL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-amino-2-cyclopropylacetyl]-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-[(2S)-2-amino-2-cyclopropylacetyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-[(2S)-2-amino-2-cyclopropylacetyl]-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.132171
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.677416
• LogD (pH = 7.4): -1.086266
• Log P: -0.11091827
• Molar Refractivity: 95.3266 cm^3
• Polarizability: 37.861843 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.41
• LOG S: -2.23
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6