2-(3-aminopropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 727021
• Molecular Formular: C17H22N4O3S2
• Molecular Mass: 394.51158
• Monoisotopic Mass: 394.11333258
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2c(CN(C(=O)CCN)CC2)cc1
• Canonical SMILES: NCCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C17H22N4O3S2/c1-20(12-16-19-7-9-25-16)26(23,24)15-3-2-14-11-21(17(22)4-6-18)8-5-13(14)10-15/h2-3,7,9-10H,4-6,8,11-12,18H2,1H3
• InChIKey: XWMFSRDCCMTBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminopropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-(3-aminopropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-beta-alanyl-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9301124
• LogD (pH = 7.4): -1.7071874
• Log P: 0.0041235713
• Molar Refractivity: 101.3399 cm^3
• Polarizability: 39.75966 Å^3
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -3.38
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 5