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

• ChemBase ID: 490111
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C(=O)CCn1nnnc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CCn1cnnn1
• InChI: InChI=1S/C17H22N6O3/c1-12(24)19-16-10-22(17(25)7-8-23-11-18-20-21-23)9-15(16)13-3-5-14(26-2)6-4-13/h3-6,11,15-16H,7-10H2,1-2H3,(H,19,24)/t15-,16+/m0/s1
• InChIKey: DUISIJJKOZCQIB-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.126888
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.86636204
• LogD (pH = 7.4): -0.8663618
• Log P: -0.8663618
• Molar Refractivity: 106.869 cm^3
• Polarizability: 35.84159 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.23
• LOG S: -3.32
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6