N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 819163
• Molecular Formular: C16H20N6O3
• Molecular Mass: 344.3684
• Monoisotopic Mass: 344.15968853
• SMILES: N1(C(=O)Cn2nnnc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Cn1cnnn1
• InChI: InChI=1S/C16H20N6O3/c1-11(23)18-15-8-21(16(24)9-22-10-17-19-20-22)7-14(15)12-3-5-13(25-2)6-4-12/h3-6,10,14-15H,7-9H2,1-2H3,(H,18,23)/t14-,15+/m0/s1
• InChIKey: FTMKQPVPWMVGFS-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(1,2,3,4-tetrazol-1-yl)acetyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(1H-tetrazol-1-ylacetyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063012
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1033747
• LogD (pH = 7.4): -1.1033746
• Log P: -1.1033746
• Molar Refractivity: 102.1696 cm^3
• Polarizability: 34.012074 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.06
• LOG S: -3.07
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5