5-{4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl}-2-methyl-2H-1,2,3,4-tetrazole

• ChemBase ID: 820747
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2[C@@H](COC)CCC2)cc1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C15H19N5O2/c1-19-17-14(16-18-19)11-5-7-12(8-6-11)15(21)20-9-3-4-13(20)10-22-2/h5-8,13H,3-4,9-10H2,1-2H3/t13-/m1/s1
• InChIKey: YRXDYHSAMJVGNF-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl}-2-methyl-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl}-2-methyl-1,2,3,4-tetrazole
• Synonyms: 5-(4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}phenyl)-2-methyl-2H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7537674
• LogD (pH = 7.4): 1.7537675
• Log P: 1.7537675
• Molar Refractivity: 105.7627 cm^3
• Polarizability: 31.288458 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.08
• LOG S: -2.78
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 4