N-{2-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase ID: 484493
• Molecular Formular: C17H21N7O3
• Molecular Mass: 371.39374
• Monoisotopic Mass: 371.17058757
• SMILES: n1(c(nnn1)N)CC(=O)N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)Cn1nnnc1N
• InChI: InChI=1S/C17H21N7O3/c18-17-20-21-22-24(17)10-15(25)23-6-5-11-3-4-13(8-12(11)9-23)19-16(26)14-2-1-7-27-14/h3-4,8,14H,1-2,5-7,9-10H2,(H,19,26)(H2,18,20,22)
• InChIKey: RTFRJZFJVQWDFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC Traditional name: N-{2-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}oxolane-2-carboxamide
• Synonyms: N-{2-[2-(5-amino-1H-tetrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801262
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.2278678
• LogD (pH = 7.4): -0.22786885
• Log P: -0.22786722
• Molar Refractivity: 111.9334 cm^3
• Polarizability: 36.28227 Å^3
• Polar Surface Area: 128.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.17
• LOG S: -2.22
• Polar Surface Area: 128.26 Å^2
• Rotatable Bonds: 4