N-[(3S,4R)-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 323060
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3C)cc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C19H26N6O2/c1-4-5-17-11-24(12-18(17)20-14(3)26)19(27)16-8-6-15(7-9-16)10-25-13(2)21-22-23-25/h6-9,17-18H,4-5,10-12H2,1-3H3,(H,20,26)/t17-,18-/m1/s1
• InChIKey: FOCJVJFWVTZWIB-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-((3S*,4R*)-1-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}-4-propyl-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8367668
• LogD (pH = 7.4): 0.8367675
• Log P: 0.83676755
• Molar Refractivity: 115.0383 cm^3
• Polarizability: 38.429455 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.48
• LOG S: -2.8
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6