4-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)piperazine-2-carboxylic acid

• ChemBase ID: 708340
• Molecular Formular: C14H19N3O4S
• Molecular Mass: 325.38336
• Monoisotopic Mass: 325.1096271
• SMILES: S(=O)(=O)(N1CC(C(=O)O)NCC1)N1Cc2c(CC1)cccc2
• Canonical SMILES: OC(=O)C1NCCN(C1)S(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C14H19N3O4S/c18-14(19)13-10-17(8-6-15-13)22(20,21)16-7-5-11-3-1-2-4-12(11)9-16/h1-4,13,15H,5-10H2,(H,18,19)
• InChIKey: ICZCGDIKAOBHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)piperazine-2-carboxylic acid
• Synonyms: 4-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2931741
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6252418
• LogD (pH = 7.4): -2.9471443
• Log P: -2.61934
• Molar Refractivity: 80.9359 cm^3
• Polarizability: 32.462673 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.58
• LOG S: -4.46
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 1