N-(oxolan-2-ylmethyl)-2-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 409225
• Molecular Formular: C17H22N6O4S
• Molecular Mass: 406.45938
• Monoisotopic Mass: 406.14232421
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)Cn3nnnc3)CC2)cc1)NCC1OCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCO1)Cn1cnnn1
• InChI: InChI=1S/C17H22N6O4S/c24-17(11-23-12-18-20-21-23)22-6-5-13-8-16(4-3-14(13)10-22)28(25,26)19-9-15-2-1-7-27-15/h3-4,8,12,15,19H,1-2,5-7,9-11H2
• InChIKey: RBFHTTJVZYPECR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-2-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-2-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-(tetrahydrofuran-2-ylmethyl)-2-(1H-tetrazol-1-ylacetyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.121231
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.5162473
• LogD (pH = 7.4): -0.5169683
• Log P: -0.516238
• Molar Refractivity: 114.4663 cm^3
• Polarizability: 39.25559 Å^3
• Polar Surface Area: 119.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.24
• LOG S: -3.27
• Polar Surface Area: 119.31 Å^2
• Rotatable Bonds: 5